CID 23423129

2-trifluoromethanesulfinylaceticacid

Structural Information

Molecular Formula

C₃H₃F₃O₃S

SMILES

C(C(=O)O)S(=O)C(F)(F)F

InChI

InChI=1S/C3H3F3O3S/c4-3(5,6)10(9)1-2(7)8/h1H2,(H,7,8)

InChIKey

OHDAVEJIUHVHDD-UHFFFAOYSA-N

Compound name

2-(trifluoromethylsulfinyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 175.9755 Da
Monoisotopic Mass: 0.2
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]+	176.98278	137.5
[M+Na]+	198.96472	142.8
[M+NH4]+	194.00932	141.6
[M+K]+	214.93866	139.2
[M-H]-	174.96822	130.4
[M+Na-2H]-	196.95017	136.8
[M]+	175.97495	136.1
[M]-	175.97605	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe