CID 16386458

2-(trifluoromethyl)benzenesulfonic acid

Structural Information

Molecular Formula

C₇H₅F₃O₃S

SMILES

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

InChI

InChI=1S/C7H5F3O3S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H,11,12,13)

InChIKey

IXSGUIFSMPTAGW-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1499
Patents: 225.99115 Da
Monoisotopic Mass: 1.6
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]+	226.99843	149.3
[M+Na]+	248.98037	157.1
[M+NH4]+	244.02497	153.9
[M+K]+	264.95431	152.0
[M-H]-	224.98387	144.5
[M+Na-2H]-	246.96582	151.9
[M]+	225.99060	149.1
[M]-	225.99170	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe