CID 109161

68134-23-6

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CCCCOC(=O)CCC1CCCCC1=O

InChI

InChI=1S/C13H22O3/c1-2-3-10-16-13(15)9-8-11-6-4-5-7-12(11)14/h11H,2-10H2,1H3

InChIKey

AISJENNWEMLKIH-UHFFFAOYSA-N

Compound name

butyl 3-(2-oxocyclohexyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 226.15689 Da
Monoisotopic Mass: 2.4
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]+	227.16417	154.3
[M+Na]+	249.14611	158.1
[M-H]-	225.14961	156.5
[M+NH4]+	244.19071	172.3
[M+K]+	265.12005	156.7
[M+H-H2O]+	209.15415	148.0
[M+HCOO]-	271.15509	173.2
[M+CH3COO]-	285.17074	190.2
[M+Na-2H]-	247.13156	155.5
[M]+	226.15634	154.0
[M]-	226.15744	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe