CID 11041742

Ethyl 3-cyclohexylbutanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCOC(=O)CC(C)C1CCCCC1

InChI

InChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3

InChIKey

ILIIDBKOIBLECO-UHFFFAOYSA-N

Compound name

ethyl 3-cyclohexylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 198.16199 Da
Monoisotopic Mass: 3.9
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	149.3
[M+Na]+	221.151208	152.1
[M-H]-	197.154714	151.4
[M+NH4]+	216.195813	168.2
[M+K]+	237.125148	151.5
[M+H-H2O]+	181.159250	143.2
[M+HCOO]-	243.160191	167.1
[M+CH3COO]-	257.175841	185.7
[M+Na-2H]-	219.136656	150.3
[M]+	198.16144142	146.8
[M]-	198.16253858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe