CID 615021

4-[(isopropylamino)sulfonyl]benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

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

InChI

InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)

InChIKey

PBAHLISBEZVUFP-UHFFFAOYSA-N

Compound name

4-(propan-2-ylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 243.05653 Da
Monoisotopic Mass: 1.2
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]+	244.06381	152.0
[M+Na]+	266.04575	160.7
[M+NH4]+	261.09035	157.8
[M+K]+	282.01969	156.0
[M-H]-	242.04925	151.3
[M+Na-2H]-	264.03120	155.6
[M]+	243.05598	153.2
[M]-	243.05708	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe