CID 16787429

170107-84-3

Structural Information

Molecular Formula

C₈H₈FNO₄S

SMILES

CS(=O)(=O)NC1=C(C=CC(=C1)F)C(=O)O

InChI

InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)

InChIKey

TZGMSNABOSDFNW-UHFFFAOYSA-N

Compound name

4-fluoro-2-(methanesulfonamido)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 233.01581 Da
Monoisotopic Mass: 1.1
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]+	234.02309	143.3
[M+Na]+	256.00503	152.0
[M-H]-	232.00853	145.0
[M+NH4]+	251.04963	160.6
[M+K]+	271.97897	148.9
[M+H-H2O]+	216.01307	136.9
[M+HCOO]-	278.01401	160.0
[M+CH3COO]-	292.02966	186.5
[M+Na-2H]-	253.99048	146.7
[M]+	233.01526	144.4
[M]-	233.01636	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe