CID 4593087

Ethyl 3-oxooctanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCCC(=O)CC(=O)OCC

InChI

InChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-8H2,1-2H3

InChIKey

YGRJFGCEOYRREO-UHFFFAOYSA-N

Compound name

ethyl 3-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 186.1256 Da
Monoisotopic Mass: 2.2
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]+	187.13288	143.9
[M+Na]+	209.11482	149.7
[M-H]-	185.11832	143.7
[M+NH4]+	204.15942	163.8
[M+K]+	225.08876	149.6
[M+H-H2O]+	169.12286	138.7
[M+HCOO]-	231.12380	165.6
[M+CH3COO]-	245.13945	184.4
[M+Na-2H]-	207.10027	146.4
[M]+	186.12505	148.4
[M]-	186.12615	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe