CID 23533629

3-(trifluoromethyl)oxan-4-one

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

C1COCC(C1=O)C(F)(F)F

InChI

InChI=1S/C6H7F3O2/c7-6(8,9)4-3-11-2-1-5(4)10/h4H,1-3H2

InChIKey

OLTKKJJKCDYJFW-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)oxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 168.03981 Da
Monoisotopic Mass: 0.7
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]+	169.04709	140.1
[M+Na]+	191.02903	148.0
[M+NH4]+	186.07363	145.8
[M+K]+	207.00297	143.7
[M-H]-	167.03253	137.6
[M+Na-2H]-	189.01448	142.1
[M]+	168.03926	140.1
[M]-	168.04036	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe