CID 3386253

[(trifluoromethyl)thio]acetic acid

Structural Information

Molecular Formula

C₃H₃F₃O₂S

SMILES

C(C(=O)O)SC(F)(F)F

InChI

InChI=1S/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)

InChIKey

CDXSCTQQQWTJNJ-UHFFFAOYSA-N

Compound name

2-(trifluoromethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 159.98059 Da
Monoisotopic Mass: 1.7
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]+	160.98787	134.5
[M+Na]+	182.96981	140.5
[M+NH4]+	178.01441	139.5
[M+K]+	198.94375	135.8
[M-H]-	158.97331	128.3
[M+Na-2H]-	180.95526	134.6
[M]+	159.98004	133.5
[M]-	159.98114	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe