CID 3018155

2,6-bis(1-methylpropyl)cyclohexan-1-one

Structural Information

Molecular Formula

C₁₄H₂₆O

SMILES

CCC(C)C1CCCC(C1=O)C(C)CC

InChI

InChI=1S/C14H26O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h10-13H,5-9H2,1-4H3

InChIKey

DAHPLMKJYAYVAZ-UHFFFAOYSA-N

Compound name

2,6-di(butan-2-yl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 210.19836 Da
Monoisotopic Mass: 4.7
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]+	211.205636	152.9
[M+Na]+	233.187578	156.8
[M-H]-	209.191084	155.4
[M+NH4]+	228.232183	172.0
[M+K]+	249.161518	155.2
[M+H-H2O]+	193.195620	147.3
[M+HCOO]-	255.196561	169.8
[M+CH3COO]-	269.212211	192.8
[M+Na-2H]-	231.173026	151.7
[M]+	210.19781142	150.6
[M]-	210.19890858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe