CID 2317565

204516-30-3

Structural Information

Molecular Formula

C₇H₅F₃O₂

SMILES

CC1=CC(=O)C=C(O1)C(F)(F)F

InChI

InChI=1S/C7H5F3O2/c1-4-2-5(11)3-6(12-4)7(8,9)10/h2-3H,1H3

InChIKey

XMNCXRKURVVCBP-UHFFFAOYSA-N

Compound name

2-methyl-6-(trifluoromethyl)pyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 178.02417 Da
Monoisotopic Mass: 0.6
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]+	179.03145	127.1
[M+Na]+	201.01339	138.3
[M-H]-	177.01689	128.6
[M+NH4]+	196.05799	146.5
[M+K]+	216.98733	137.4
[M+H-H2O]+	161.02143	119.9
[M+HCOO]-	223.02237	147.4
[M+CH3COO]-	237.03802	178.7
[M+Na-2H]-	198.99884	135.0
[M]+	178.02362	125.7
[M]-	178.02472	125.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.