CID 977028

312-22-1

Structural Information

Molecular Formula

C₈H₅F₃O₄S

SMILES

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

InChI

InChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

OQBZJBCMJFAWCV-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 62
Patents: 253.98607 Da
Monoisotopic Mass: 1.9
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]+	254.99335	155.4
[M+Na]+	276.97529	162.3
[M+NH4]+	272.01989	159.0
[M+K]+	292.94923	158.1
[M-H]-	252.97879	149.6
[M+Na-2H]-	274.96074	157.1
[M]+	253.98552	154.7
[M]-	253.98662	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe