CID 36206

2-(phenylsulfinyl)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₃S

SMILES

C1=CC=C(C=C1)S(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H10O3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-9H,(H,14,15)

InChIKey

JKCQTQLPTWLIRL-UHFFFAOYSA-N

Compound name

2-(benzenesulfinyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 246.03506 Da
Monoisotopic Mass: 2.2
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]+	247.04234	150.9
[M+Na]+	269.02428	164.2
[M+NH4]+	264.06888	159.2
[M+K]+	284.99822	156.3
[M-H]-	245.02778	154.4
[M+Na-2H]-	267.00973	159.2
[M]+	246.03451	154.2
[M]-	246.03561	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe