CID 579163

Cyclohexene, 1,5,5-trimethyl-6-acetylmethyl-

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CC1=CCCC(C1CC(=O)C)(C)C

InChI

InChI=1S/C12H20O/c1-9-6-5-7-12(3,4)11(9)8-10(2)13/h6,11H,5,7-8H2,1-4H3

InChIKey

GVJMMSZWJCSVSQ-UHFFFAOYSA-N

Compound name

1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 180.15141 Da
Monoisotopic Mass: 2.5
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]+	181.158686	140.1
[M+Na]+	203.140628	147.1
[M-H]-	179.144134	143.8
[M+NH4]+	198.185233	162.7
[M+K]+	219.114568	145.7
[M+H-H2O]+	163.148670	135.7
[M+HCOO]-	225.149611	160.3
[M+CH3COO]-	239.165261	185.0
[M+Na-2H]-	201.126076	143.6
[M]+	180.15086142	139.5
[M]-	180.15195858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe