CID 112185

1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC1C=C(CCC1C(=O)C(C)(C)C)C

InChI

InChI=1S/C13H22O/c1-9-6-7-11(10(2)8-9)12(14)13(3,4)5/h8,10-11H,6-7H2,1-5H3

InChIKey

ALXMEIMLYKTBHU-UHFFFAOYSA-N

Compound name

1-(2,4-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1361
Patents: 194.16707 Da
Monoisotopic Mass: 3.1
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]+	195.174346	145.2
[M+Na]+	217.156288	151.4
[M-H]-	193.159794	148.6
[M+NH4]+	212.200893	165.4
[M+K]+	233.130228	149.9
[M+H-H2O]+	177.164330	140.4
[M+HCOO]-	239.165271	163.5
[M+CH3COO]-	253.180921	188.1
[M+Na-2H]-	215.141736	147.7
[M]+	194.16652142	144.1
[M]-	194.16761858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe