CID 18952486

151104-74-4

Structural Information

Molecular Formula

C₈H₆F₃NO₄S

SMILES

C1=C(C=C(C=C1C(F)(F)F)S(=O)(=O)N)C(=O)O

InChI

InChI=1S/C8H6F3NO4S/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)17(12,15)16/h1-3H,(H,13,14)(H2,12,15,16)

InChIKey

RAEAVXRWTCNJOT-UHFFFAOYSA-N

Compound name

3-sulfamoyl-5-(trifluoromethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 268.99695 Da
Monoisotopic Mass: 0.9
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]+	270.00423	148.5
[M+Na]+	291.98617	157.5
[M-H]-	267.98967	146.9
[M+NH4]+	287.03077	163.9
[M+K]+	307.96011	153.8
[M+H-H2O]+	251.99421	140.6
[M+HCOO]-	313.99515	160.8
[M+CH3COO]-	328.01080	191.2
[M+Na-2H]-	289.97162	150.8
[M]+	268.99640	145.5
[M]-	268.99750	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe