CID 24706169

1017051-55-6

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CC1=CC(=C(C=C1)NS(=O)(=O)C)C(=O)O

InChI

InChI=1S/C9H11NO4S/c1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)

InChIKey

IAVAVGYTZPNJLD-UHFFFAOYSA-N

Compound name

2-(methanesulfonamido)-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 229.04088 Da
Monoisotopic Mass: 2.1
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]+	230.048156	145.6
[M+Na]+	252.030098	153.9
[M-H]-	228.033604	148.6
[M+NH4]+	247.074703	163.2
[M+K]+	268.004038	151.0
[M+H-H2O]+	212.038140	140.0
[M+HCOO]-	274.039081	163.0
[M+CH3COO]-	288.054731	186.8
[M+Na-2H]-	250.015546	149.0
[M]+	229.04033142	148.2
[M]-	229.04142858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe