CID 43455248

2-trifluoromethanesulfonylbenzene-1-thiol

Structural Information

Molecular Formula

C₇H₅F₃O₂S₂

SMILES

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

InChI

InChI=1S/C7H5F3O2S2/c8-7(9,10)14(11,12)6-4-2-1-3-5(6)13/h1-4,13H

InChIKey

GVJAZUWDFRTERD-UHFFFAOYSA-N

Compound name

2-(trifluoromethylsulfonyl)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 241.9683 Da
Monoisotopic Mass: 2.5
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]+	242.97558	154.1
[M+Na]+	264.95752	162.0
[M+NH4]+	260.00212	159.7
[M+K]+	280.93146	154.5
[M-H]-	240.96102	150.4
[M+Na-2H]-	262.94297	156.6
[M]+	241.96775	154.8
[M]-	241.96885	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe