CID 78640

4927-39-3

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CC(=O)CC(C)(C)C1CCCCC1

InChI

InChI=1S/C12H22O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3

InChIKey

OAFJAALOFJVHMK-UHFFFAOYSA-N

Compound name

4-cyclohexyl-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 462
Patents: 182.16707 Da
Monoisotopic Mass: 3.8
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]+	183.17435	144.6
[M+Na]+	205.15629	148.1
[M-H]-	181.15979	147.0
[M+NH4]+	200.20089	164.4
[M+K]+	221.13023	147.0
[M+H-H2O]+	165.16433	139.4
[M+HCOO]-	227.16527	161.7
[M+CH3COO]-	241.18092	183.9
[M+Na-2H]-	203.14174	147.7
[M]+	182.16652	141.0
[M]-	182.16762	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe