CID 66827545

Schembl879907

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCCCOC(=O)C1CCC(=O)CC1

InChI

InChI=1S/C11H18O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9H,2-8H2,1H3

InChIKey

ILIZVNYZQFVDOA-UHFFFAOYSA-N

Compound name

butyl 4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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	145.8
[M+Na]+	221.11482	155.3
[M+NH4]+	216.15942	153.2
[M+K]+	237.08876	149.7
[M-H]-	197.11832	146.4
[M+Na-2H]-	219.10027	149.1
[M]+	198.12505	147.0
[M]-	198.12615	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe