CID 1516261

4-ethanesulfonamidobenzoic acid

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CCS(=O)(=O)NC1=CC=C(C=C1)C(=O)O

InChI

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

InChIKey

ZFKRSHTUEJDCLL-UHFFFAOYSA-N

Compound name

4-(ethylsulfonylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
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]+	230.04816	146.3
[M+Na]+	252.03010	153.7
[M-H]-	228.03360	148.9
[M+NH4]+	247.07470	163.6
[M+K]+	268.00404	150.8
[M+H-H2O]+	212.03814	140.5
[M+HCOO]-	274.03908	163.7
[M+CH3COO]-	288.05473	185.5
[M+Na-2H]-	250.01555	150.3
[M]+	229.04033	148.5
[M]-	229.04143	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe