CID 4992775

610259-77-3

Structural Information

Molecular Formula

C₉H₈F₃NO₄S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)NCC(F)(F)F)C(=O)O

InChI

InChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)

InChIKey

HWLSXRKETRVKLM-UHFFFAOYSA-N

Compound name

3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 283.0126 Da
Monoisotopic Mass: 1.5
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]+	284.01988	153.0
[M+Na]+	306.00182	160.8
[M-H]-	282.00532	151.5
[M+NH4]+	301.04642	167.9
[M+K]+	321.97576	157.1
[M+H-H2O]+	266.00986	144.7
[M+HCOO]-	328.01080	165.8
[M+CH3COO]-	342.02645	193.5
[M+Na-2H]-	303.98727	156.6
[M]+	283.01205	151.0
[M]-	283.01315	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.