CID 13171869

4-methyl-2-(phenylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
CC1=CC(=C(C=C1)C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C14H12O2S/c1-10-7-8-12(14(15)16)13(9-10)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKey
PREFCHUEVYJUBS-UHFFFAOYSA-N
Compound name
4-methyl-2-phenylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0558 Da
Monoisotopic Mass

4.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.