CID 220329

3-(methylthio)benzoic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
CSC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
PZGADOOBMVLBJE-UHFFFAOYSA-N
Compound name
3-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

388
Patents

168.0245 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 131.6
[M+Na]+ 191.01372 140.0
[M-H]- 167.01722 134.6
[M+NH4]+ 186.05832 152.1
[M+K]+ 206.98766 137.3
[M+H-H2O]+ 151.02176 126.5
[M+HCOO]- 213.02270 149.3
[M+CH3COO]- 227.03835 174.6
[M+Na-2H]- 188.99917 134.8
[M]+ 168.02395 133.4
[M]- 168.02505 133.4
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