CID 20737393

499195-92-5

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC1=C(C(=O)CCC1)C(=O)C

InChI

InChI=1S/C9H12O2/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5H2,1-2H3

InChIKey

ZKGZYSMPGJUJEC-UHFFFAOYSA-N

Compound name

2-acetyl-3-methylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 152.08372 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]+	153.09100	129.4
[M+Na]+	175.07294	136.9
[M-H]-	151.07644	133.2
[M+NH4]+	170.11754	150.8
[M+K]+	191.04688	135.9
[M+H-H2O]+	135.08098	124.5
[M+HCOO]-	197.08192	150.9
[M+CH3COO]-	211.09757	177.4
[M+Na-2H]-	173.05839	133.2
[M]+	152.08317	128.1
[M]-	152.08427	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe