CID 3272870

4837-22-3

Structural Information

Molecular Formula

C₈H₆F₂O₄S

SMILES

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

InChI

InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)

InChIKey

BFPZRESURWVHTN-UHFFFAOYSA-N

Compound name

4-(difluoromethylsulfonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 35
Patents: 235.99548 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]+	237.00276	148.2
[M+Na]+	258.98470	156.4
[M+NH4]+	254.02930	153.0
[M+K]+	274.95864	151.8
[M-H]-	234.98820	144.3
[M+Na-2H]-	256.97015	150.7
[M]+	235.99493	148.2
[M]-	235.99603	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe