CID 111724

68901-09-7

Structural Information

Molecular Formula

C₈H₈ClNO₄S

SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C8H8ClNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)

InChIKey

RULGDFLFEUYACU-UHFFFAOYSA-N

Compound name

2-chloro-5-(methylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 248.98625 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]+	249.99353	150.1
[M+Na]+	271.97547	160.7
[M+NH4]+	267.02007	156.5
[M+K]+	287.94941	154.9
[M-H]-	247.97897	149.7
[M+Na-2H]-	269.96092	154.3
[M]+	248.98570	152.0
[M]-	248.98680	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe