CID 3022882

1-(2-cyclohexylethyl)cyclohexyl acetate

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CC(=O)OC1(CCCCC1)CCC2CCCCC2

InChI

InChI=1S/C16H28O2/c1-14(17)18-16(11-6-3-7-12-16)13-10-15-8-4-2-5-9-15/h15H,2-13H2,1H3

InChIKey

ILQZWJOVDXUGHQ-UHFFFAOYSA-N

Compound name

[1-(2-cyclohexylethyl)cyclohexyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.20892 Da
Monoisotopic Mass: 5.2
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]+	253.216196	165.3
[M+Na]+	275.198138	165.7
[M-H]-	251.201644	169.4
[M+NH4]+	270.242743	183.2
[M+K]+	291.172078	163.8
[M+H-H2O]+	235.206180	158.1
[M+HCOO]-	297.207121	179.8
[M+CH3COO]-	311.222771	193.2
[M+Na-2H]-	273.183586	165.8
[M]+	252.20837142	158.1
[M]-	252.20946858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe