CID 2735202

26377-17-3

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CCOC(=O)CC(=O)C1=CC=NC=C1

InChI

InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3

InChIKey

PCJNYGPKMQQCPX-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-3-pyridin-4-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 643
Patents: 193.0739 Da
Monoisotopic Mass: 0.8
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]+	194.08118	140.3
[M+Na]+	216.06312	147.3
[M-H]-	192.06662	142.4
[M+NH4]+	211.10772	158.1
[M+K]+	232.03706	146.4
[M+H-H2O]+	176.07116	133.3
[M+HCOO]-	238.07210	162.3
[M+CH3COO]-	252.08775	182.3
[M+Na-2H]-	214.04857	145.6
[M]+	193.07335	142.6
[M]-	193.07445	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe