CID 270874

3-(phenylthio)benzoic acid

Structural Information

Molecular Formula
C13H10O2S
SMILES
C1=CC=C(C=C1)SC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H10O2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey
WMPJADCISOEVQV-UHFFFAOYSA-N
Compound name
3-phenylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

230.04015 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04743 148.1
[M+Na]+ 253.02937 155.9
[M-H]- 229.03287 153.8
[M+NH4]+ 248.07397 165.7
[M+K]+ 269.00331 151.3
[M+H-H2O]+ 213.03741 141.5
[M+HCOO]- 275.03835 165.9
[M+CH3COO]- 289.05400 185.4
[M+Na-2H]- 251.01482 151.4
[M]+ 230.03960 149.1
[M]- 230.04070 149.1
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.