CID 245568

Cyclohexyl 4-oxopentanoate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC(=O)CCC(=O)OC1CCCCC1

InChI

InChI=1S/C11H18O3/c1-9(12)7-8-11(13)14-10-5-3-2-4-6-10/h10H,2-8H2,1H3

InChIKey

PQJDSRWCTFIVMD-UHFFFAOYSA-N

Compound name

cyclohexyl 4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 198.1256 Da
Monoisotopic Mass: 1.5
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]+	199.13288	146.3
[M+Na]+	221.11482	155.1
[M+NH4]+	216.15942	153.5
[M+K]+	237.08876	150.1
[M-H]-	197.11832	146.6
[M+Na-2H]-	219.10027	149.5
[M]+	198.12505	147.2
[M]-	198.12615	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe