CID 6177639

3-chloro-alpha-mercaptocinnamic acid

Structural Information

Molecular Formula
C9H7ClO2S
SMILES
C1=CC(=CC(=C1)Cl)/C=C(/C(=O)O)\S
InChI
InChI=1S/C9H7ClO2S/c10-7-3-1-2-6(4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKey
JQJZOGBHOXUCIV-YVMONPNESA-N
Compound name
(Z)-3-(3-chlorophenyl)-2-sulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.98553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99281 140.1
[M+Na]+ 236.97475 148.8
[M-H]- 212.97825 143.0
[M+NH4]+ 232.01935 159.6
[M+K]+ 252.94869 143.9
[M+H-H2O]+ 196.98279 136.1
[M+HCOO]- 258.98373 152.2
[M+CH3COO]- 272.99938 180.8
[M+Na-2H]- 234.96020 141.4
[M]+ 213.98498 142.8
[M]- 213.98608 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.