CID 245601

Nonanoic acid, 3-oxo-, ethyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCCCC(=O)CC(=O)OCC

InChI

InChI=1S/C11H20O3/c1-3-5-6-7-8-10(12)9-11(13)14-4-2/h3-9H2,1-2H3

InChIKey

ZQZBPLVTKYAPOF-UHFFFAOYSA-N

Compound name

ethyl 3-oxononanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 200.14125 Da
Monoisotopic Mass: 2.8
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]+	201.148526	148.6
[M+Na]+	223.130468	154.0
[M-H]-	199.133974	148.2
[M+NH4]+	218.175073	167.9
[M+K]+	239.104408	153.6
[M+H-H2O]+	183.138510	143.2
[M+HCOO]-	245.139451	170.0
[M+CH3COO]-	259.155101	187.4
[M+Na-2H]-	221.115916	150.6
[M]+	200.14070142	153.4
[M]-	200.14179858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe