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 142.9
[M+Na]+ 236.97475 155.3
[M+NH4]+ 232.01935 151.4
[M+K]+ 252.94869 147.3
[M-H]- 212.97825 144.1
[M+Na-2H]- 234.96020 148.2
[M]+ 213.98498 145.6
[M]- 213.98608 145.6
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.