CID 18320302

4-(4-methylpentyl)cyclohexan-1-one

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CC(C)CCCC1CCC(=O)CC1

InChI

InChI=1S/C12H22O/c1-10(2)4-3-5-11-6-8-12(13)9-7-11/h10-11H,3-9H2,1-2H3

InChIKey

MRMCVCAJVDSTBJ-UHFFFAOYSA-N

Compound name

4-(4-methylpentyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 182.16707 Da
Monoisotopic Mass: 3.6
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	145.0
[M+Na]+	205.15629	155.3
[M+NH4]+	200.20089	153.7
[M+K]+	221.13023	148.4
[M-H]-	181.15979	146.9
[M+Na-2H]-	203.14174	149.1
[M]+	182.16652	146.8
[M]-	182.16762	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe