CID 95737

3-mercaptobenzoic acid

Structural Information

Molecular Formula
C7H6O2S
SMILES
C1=CC(=CC(=C1)S)C(=O)O
InChI
InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
InChIKey
RSFDFESMVAIVKO-UHFFFAOYSA-N
Compound name
3-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2959
Patents

154.00885 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.01613 128.5
[M+Na]+ 176.99807 140.9
[M+NH4]+ 172.04267 137.6
[M+K]+ 192.97201 133.5
[M-H]- 153.00157 130.3
[M+Na-2H]- 174.98352 134.7
[M]+ 154.00830 131.2
[M]- 154.00940 131.2
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