CID 3386253

2-[(trifluoromethyl)sulfanyl]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: 91
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	123.7
[M+Na]+	182.96981	132.0
[M-H]-	158.97331	119.2
[M+NH4]+	178.01441	144.1
[M+K]+	198.94375	130.4
[M+H-H2O]+	142.97785	117.1
[M+HCOO]-	204.97879	136.4
[M+CH3COO]-	218.99444	171.1
[M+Na-2H]-	180.95526	126.1
[M]+	159.98004	121.3
[M]-	159.98114	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe