CID 63937280

1339671-20-3

Structural Information

Molecular Formula

C₇H₉F₃O₂

SMILES

C1COCCC1C(=O)C(F)(F)F

InChI

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

InChIKey

ZKBKZMQILQCSSC-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(oxan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 182.05547 Da
Monoisotopic Mass: 1.4
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]+	183.062746	133.5
[M+Na]+	205.044688	139.4
[M-H]-	181.048194	133.2
[M+NH4]+	200.089293	151.7
[M+K]+	221.018628	139.6
[M+H-H2O]+	165.052730	126.0
[M+HCOO]-	227.053671	148.4
[M+CH3COO]-	241.069321	178.3
[M+Na-2H]-	203.030136	138.5
[M]+	182.05492142	126.4
[M]-	182.05601858	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe