CID 2824879

Benzoic acid, 2-[(2-methylphenyl)thio]-

Structural Information

Molecular Formula
C14H12O2S
SMILES
CC1=CC=CC=C1SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
YLXSMYHGUVJZLR-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

244.0558 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.063076 152.1
[M+Na]+ 267.045018 160.3
[M-H]- 243.048524 158.0
[M+NH4]+ 262.089623 169.4
[M+K]+ 283.018958 155.5
[M+H-H2O]+ 227.053060 145.5
[M+HCOO]- 289.054001 169.5
[M+CH3COO]- 303.069651 189.6
[M+Na-2H]- 265.030466 154.3
[M]+ 244.05525142 153.9
[M]- 244.05634858 153.9
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