CID 15210

2-(phenylthio)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₂S

SMILES

C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)O

InChI

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

InChIKey

PMLBXJKQYSENQH-UHFFFAOYSA-N

Compound name

2-phenylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 136
Patents: 230.04015 Da
Monoisotopic Mass: 3.5
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	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

Literature stripe

literature stripe

Patent stripe

patents stripe