CID 84662372

1780856-81-6

Structural Information

Molecular Formula

C₄H₅F₃O₃S

SMILES

C1C(CS1(=O)=O)(C(F)(F)F)O

InChI

InChI=1S/C4H5F3O3S/c5-4(6,7)3(8)1-11(9,10)2-3/h8H,1-2H2

InChIKey

PQWPBKQGPAJRQA-UHFFFAOYSA-N

Compound name

1,1-dioxo-3-(trifluoromethyl)thietan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.99115 Da
Monoisotopic Mass: -0.3
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]+	190.99843	143.4
[M+Na]+	212.98037	145.8
[M+NH4]+	208.02497	147.0
[M+K]+	228.95431	139.8
[M-H]-	188.98387	135.7
[M+Na-2H]-	210.96582	144.7
[M]+	189.99060	140.8
[M]-	189.99170	140.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.