CID 585039

4-(mercaptomethyl)benzoic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1=CC(=CC=C1CS)C(=O)O
InChI
InChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)
InChIKey
KCTZYAAHUYSVON-UHFFFAOYSA-N
Compound name
4-(sulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

182
Patents

168.0245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 132.9
[M+Na]+ 191.01372 145.1
[M+NH4]+ 186.05832 141.8
[M+K]+ 206.98766 137.5
[M-H]- 167.01722 134.7
[M+Na-2H]- 188.99917 138.9
[M]+ 168.02395 135.6
[M]- 168.02505 135.6
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