CID 138394774

Dtxsid20921869

Structural Information

Molecular Formula

C₁₀H₁₁NO₅S

SMILES

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

InChI

InChI=1S/C10H11NO5S/c1-17(15,16)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

NJSYHTQSBLBUIQ-UHFFFAOYSA-N

Compound name

2-(methylsulfonylmethylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 257.0358 Da
Monoisotopic Mass: 0.0
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]+	258.043076	152.7
[M+Na]+	280.025018	159.4
[M-H]-	256.028524	155.1
[M+NH4]+	275.069623	168.6
[M+K]+	295.998958	156.9
[M+H-H2O]+	240.033060	146.6
[M+HCOO]-	302.034001	169.2
[M+CH3COO]-	316.049651	190.2
[M+Na-2H]-	278.010466	155.4
[M]+	257.03525142	155.2
[M]-	257.03634858	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.