CID 155821473

2445790-63-4

Structural Information

Molecular Formula

C₄H₃F₃O₂S

SMILES

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

InChI

InChI=1S/C4H3F3O2S/c5-4(6,7)3-1-10(8,9)2-3/h1H,2H2

InChIKey

BMRMNDMCRPTCPF-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)-2H-thiete 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.98059 Da
Monoisotopic Mass: 0.0
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]+	172.98787	121.8
[M+Na]+	194.96981	131.0
[M-H]-	170.97331	122.6
[M+NH4]+	190.01441	138.0
[M+K]+	210.94375	132.0
[M+H-H2O]+	154.97785	110.8
[M+HCOO]-	216.97879	136.6
[M+CH3COO]-	230.99444	177.1
[M+Na-2H]-	192.95526	126.7
[M]+	171.98004	129.5
[M]-	171.98114	129.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.