CID 108428

60241-69-2

Structural Information

Molecular Formula

C₁₄H₂₆O

SMILES

CCC(=O)CCC1C(CCCC1(C)C)C

InChI

InChI=1S/C14H26O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h11,13H,5-10H2,1-4H3

InChIKey

KFDYBYSVIGXWSM-UHFFFAOYSA-N

Compound name

1-(2,2,6-trimethylcyclohexyl)pentan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 20
Patents: 210.19836 Da
Monoisotopic Mass: 4.3
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	151.3
[M+Na]+	233.187578	156.4
[M-H]-	209.191084	154.2
[M+NH4]+	228.232183	172.6
[M+K]+	249.161518	154.7
[M+H-H2O]+	193.195620	146.6
[M+HCOO]-	255.196561	169.3
[M+CH3COO]-	269.212211	191.4
[M+Na-2H]-	231.173026	152.6
[M]+	210.19781142	149.9
[M]-	210.19890858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe