CID 36206

32664-47-4

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: 21
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]+	247.042336	151.3
[M+Na]+	269.024278	158.8
[M-H]-	245.027784	157.1
[M+NH4]+	264.068883	168.0
[M+K]+	284.998218	154.7
[M+H-H2O]+	229.032320	144.6
[M+HCOO]-	291.033261	168.4
[M+CH3COO]-	305.048911	187.7
[M+Na-2H]-	267.009726	153.6
[M]+	246.03451142	152.5
[M]-	246.03560858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe