Mol:PR101036
From Metabolomics.JP
(Difference between revisions)
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| − | ACD/Labs04270909162D | + | ACD/Labs04270909162D |
| − | + | ||
| − | 12 11 0 0 0 0 0 0 0 0 1 V2000 | + | 12 11 0 0 0 0 0 0 0 0 1 V2000 |
| − | 4.7805 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7805 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6132 -5.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6132 -5.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.4458 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4458 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.2784 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2784 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.1111 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1111 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9437 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9437 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7763 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7763 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.6090 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6090 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.4416 -4.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4416 -4.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.2742 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2742 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.4416 -3.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4416 -3.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9479 -4.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9479 -4.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 1 12 2 0 0 0 0 | + | 1 12 2 0 0 0 0 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 4430-35-7 | + | CAS_RN 4430-35-7 |
| − | NAME 1-Isothiocyanato-6-(methylsulfinyl)-hexane | + | NAME 1-Isothiocyanato-6-(methylsulfinyl)-hexane |
| + | ID PR101036 | ||
| + | FORMULA C8H15NOS2 | ||
| + | EXACTMASS 205.059505487 | ||
| + | AVERAGEMASS 205.34284000000002 | ||
| + | SMILES S=C=NCCCCCCS(C)=O | ||
M END | M END | ||
Latest revision as of 10:36, 23 December 2009
ACD/Labs04270909162D
12 11 0 0 0 0 0 0 0 0 1 V2000
4.7805 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 -5.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2784 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7763 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6090 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 -4.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 -3.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -4.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
1 12 2 0 0 0 0
S SKP 7
CAS_RN 4430-35-7
NAME 1-Isothiocyanato-6-(methylsulfinyl)-hexane
ID PR101036
FORMULA C8H15NOS2
EXACTMASS 205.059505487
AVERAGEMASS 205.34284000000002
SMILES S=C=NCCCCCCS(C)=O
M END
