CID 71669140

5-(trifluoromethyl)oxepan-4-one

Structural Information

Molecular Formula

C₇H₉F₃O₂

SMILES

C1COCCC(=O)C1C(F)(F)F

InChI

InChI=1S/C7H9F3O2/c8-7(9,10)5-1-3-12-4-2-6(5)11/h5H,1-4H2

InChIKey

SLHYVUBAHCBCTK-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)oxepan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.05547 Da
Monoisotopic Mass: 1.0
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]+	183.06275	137.6
[M+Na]+	205.04469	143.6
[M+NH4]+	200.08929	142.5
[M+K]+	221.01863	141.2
[M-H]-	181.04819	135.1
[M+Na-2H]-	203.03014	139.8
[M]+	182.05492	137.4
[M]-	182.05602	137.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.