CID 114507

4,4,6-trimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1CC(C=CC1=O)(C)C

InChI

InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3

InChIKey

PLXVUZMJQPEWPH-UHFFFAOYSA-N

Compound name

4,4,6-trimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 78
Patents: 138.10446 Da
Monoisotopic Mass: 2.3
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]+	139.111736	126.3
[M+Na]+	161.093678	134.8
[M-H]-	137.097184	130.5
[M+NH4]+	156.138283	150.7
[M+K]+	177.067618	133.8
[M+H-H2O]+	121.101720	122.4
[M+HCOO]-	183.102661	148.6
[M+CH3COO]-	197.118311	175.0
[M+Na-2H]-	159.079126	132.7
[M]+	138.10391142	125.3
[M]-	138.10500858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe