CID 10855814

2-(trifluoromethyl)-4h-pyran-4-one

Structural Information

Molecular Formula

C₆H₃F₃O₂

SMILES

C1=COC(=CC1=O)C(F)(F)F

InChI

InChI=1S/C6H3F3O2/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H

InChIKey

VGHCSARTLMMHGM-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)pyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 164.00851 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]+	165.015786	122.8
[M+Na]+	186.997728	133.5
[M-H]-	163.001234	124.1
[M+NH4]+	182.042333	142.5
[M+K]+	202.971668	132.9
[M+H-H2O]+	147.005770	115.6
[M+HCOO]-	209.006711	143.4
[M+CH3COO]-	223.022361	174.5
[M+Na-2H]-	184.983176	132.0
[M]+	164.00796142	120.7
[M]-	164.00905858	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe