CID 162589

50405-95-3

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC1=CC(=O)OC(=C1)C(C)C

InChI

InChI=1S/C9H12O2/c1-6(2)8-4-7(3)5-9(10)11-8/h4-6H,1-3H3

InChIKey

YYWNAZJLTICGGQ-UHFFFAOYSA-N

Compound name

4-methyl-6-propan-2-ylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8
Patents: 152.08372 Da
Monoisotopic Mass: 1.8
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]+	153.09100	129.1
[M+Na]+	175.07294	143.0
[M+NH4]+	170.11754	137.8
[M+K]+	191.04688	137.4
[M-H]-	151.07644	132.6
[M+Na-2H]-	173.05839	135.7
[M]+	152.08317	132.1
[M]-	152.08427	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe