CID 75357412

4'-mercaptobiphenyl-4-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₂S

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S)C(=O)O

InChI

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

InChIKey

IKKPYNQATXPOCZ-UHFFFAOYSA-N

Compound name

4-(4-sulfanylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 230.04015 Da
Monoisotopic Mass: 3.2
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	162.7
[M+NH4]+	248.07397	157.5
[M+K]+	269.00331	153.7
[M-H]-	229.03287	152.7
[M+Na-2H]-	251.01482	157.1
[M]+	230.03960	152.1
[M]-	230.04070	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe