CID 15557787

5-chloro-2-mercaptobenzoic acid

Structural Information

Molecular Formula
C7H5ClO2S
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)S
InChI
InChI=1S/C7H5ClO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)
InChIKey
BRJPZCDOLGSYPS-UHFFFAOYSA-N
Compound name
5-chloro-2-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

187.96988 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.97716 131.2
[M+Na]+ 210.95910 141.5
[M-H]- 186.96260 134.7
[M+NH4]+ 206.00370 152.1
[M+K]+ 226.93304 137.3
[M+H-H2O]+ 170.96714 127.6
[M+HCOO]- 232.96808 144.7
[M+CH3COO]- 246.98373 176.6
[M+Na-2H]- 208.94455 133.9
[M]+ 187.96933 134.9
[M]- 187.97043 134.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe