CID 78944

2-allylcyclohexanone

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C=CCC1CCCCC1=O

InChI

InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2

InChIKey

UPGHEUSRLZSXAE-UHFFFAOYSA-N

Compound name

2-prop-2-enylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 515
Patents: 138.10446 Da
Monoisotopic Mass: 2.1
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	129.2
[M+Na]+	161.093678	135.0
[M-H]-	137.097184	132.2
[M+NH4]+	156.138283	150.9
[M+K]+	177.067618	133.3
[M+H-H2O]+	121.101720	124.1
[M+HCOO]-	183.102661	150.1
[M+CH3COO]-	197.118311	173.8
[M+Na-2H]-	159.079126	133.9
[M]+	138.10391142	125.3
[M]-	138.10500858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe