CID 80388

Cyclohexyl hexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCC(=O)OC1CCCCC1

InChI

InChI=1S/C12H22O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h11H,2-10H2,1H3

InChIKey

DTNOERNOMHQUCN-UHFFFAOYSA-N

Compound name

cyclohexyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1287
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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]+	199.169266	149.1
[M+Na]+	221.151208	152.2
[M-H]-	197.154714	151.1
[M+NH4]+	216.195813	168.1
[M+K]+	237.125148	151.1
[M+H-H2O]+	181.159250	142.9
[M+HCOO]-	243.160191	168.0
[M+CH3COO]-	257.175841	184.9
[M+Na-2H]-	219.136656	151.4
[M]+	198.16144142	147.3
[M]-	198.16253858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe