Mol:BMMCBZ2Pd006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
14 14 0 0 1 0 0 0 0 0999 V2000
3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7 14 1 0 0 0 0
6 7 2 0 0 0 0
2 4 1 4 0 0 0
7 8 1 0 0 0 0
2 1 1 0 0 0 0
8 9 2 0 0 0 0
1 11 1 0 0 0 0
9 4 1 0 0 0 0
1 10 2 0 0 0 0
4 5 2 0 0 0 0
2 3 1 0 0 0 0
5 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pd006
NAME 3,3-Dichloro-2- (4-chlorophenyl) prop-2-enoic acid
CAS_RN 82549-10-8
FORMULA C9H7Cl3O2
EXACTMASS 251.9511
AVERAGEMASS 253.5087
SMILES OC(=O)C(c(c1)ccc(Cl)c1)C(Cl)Cl
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06646
M END
