CID 85137

Cyclohexyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C1CCC(CC1)C(=O)OC2CCCCC2

InChI

InChI=1S/C13H22O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2

InChIKey

VJCWGXGMXAVKJU-UHFFFAOYSA-N

Compound name

cyclohexyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1392
Patents: 210.16199 Da
Monoisotopic Mass: 4.0
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]+	211.169266	151.2
[M+Na]+	233.151208	151.9
[M-H]-	209.154714	155.5
[M+NH4]+	228.195813	168.8
[M+K]+	249.125148	150.5
[M+H-H2O]+	193.159250	144.0
[M+HCOO]-	255.160191	166.8
[M+CH3COO]-	269.175841	184.7
[M+Na-2H]-	231.136656	152.4
[M]+	210.16144142	142.7
[M]-	210.16253858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe