CID 23440378

914221-44-6

Structural Information

Molecular Formula

C₁₆H₂₈O

SMILES

CCCCC1CCC(CC1)C2CCC(=O)CC2

InChI

InChI=1S/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3

InChIKey

LDUYZTOYURUHIX-UHFFFAOYSA-N

Compound name

4-(4-butylcyclohexyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 236.21402 Da
Monoisotopic Mass: 5.3
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]+	237.221296	160.3
[M+Na]+	259.203238	161.9
[M-H]-	235.206744	164.8
[M+NH4]+	254.247843	177.6
[M+K]+	275.177178	158.8
[M+H-H2O]+	219.211280	153.0
[M+HCOO]-	281.212221	175.6
[M+CH3COO]-	295.227871	193.7
[M+Na-2H]-	257.188686	159.7
[M]+	236.21347142	152.9
[M]-	236.21456858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe