CID 138394773

Dtxsid20920534

Structural Information

Molecular Formula

C₁₀H₁₁NO₄S

SMILES

CS(=O)CNC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H11NO4S/c1-16(15)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

InChIKey

CYWOGIGLKVMHOJ-UHFFFAOYSA-N

Compound name

2-(methylsulfinylmethylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 241.04088 Da
Monoisotopic Mass: -0.3
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]+	242.048156	150.4
[M+Na]+	264.030098	156.4
[M-H]-	240.033604	152.7
[M+NH4]+	259.074703	166.9
[M+K]+	280.004038	154.0
[M+H-H2O]+	224.038140	144.0
[M+HCOO]-	286.039081	166.9
[M+CH3COO]-	300.054731	189.3
[M+Na-2H]-	262.015546	150.8
[M]+	241.04033142	152.1
[M]-	241.04142858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.