CID 238598

4-(phenylthio)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₂S

SMILES

C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H10O2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)

InChIKey

WRZVDYSYXLKRNN-UHFFFAOYSA-N

Compound name

4-phenylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 230.04015 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.04743	148.1
[M+Na]+	253.02937	162.3
[M+NH4]+	248.07397	157.4
[M+K]+	269.00331	153.0
[M-H]-	229.03287	152.6
[M+Na-2H]-	251.01482	157.2
[M]+	230.03960	152.0
[M]-	230.04070	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe