CID 52267

7326-74-1

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C9H11NO4S/c1-2-10-15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

InChIKey

GLQZYZFUALLUSS-UHFFFAOYSA-N

Compound name

3-(ethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 229.04088 Da
Monoisotopic Mass: 0.8
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	146.3
[M+Na]+	252.030098	153.7
[M-H]-	228.033604	148.9
[M+NH4]+	247.074703	163.6
[M+K]+	268.004038	150.8
[M+H-H2O]+	212.038140	140.5
[M+HCOO]-	274.039081	163.7
[M+CH3COO]-	288.054731	185.5
[M+Na-2H]-	250.015546	150.3
[M]+	229.04033142	148.5
[M]-	229.04142858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe