CID 10943675

25370-46-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

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

InChI

InChI=1S/C11H13NO3/c1-2-15-11(14)4-3-10(13)9-5-7-12-8-6-9/h5-8H,2-4H2,1H3

InChIKey

JFPRUEOYDZHTQW-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-4-pyridin-4-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 207.08954 Da
Monoisotopic Mass: 0.7
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]+	208.09682	145.0
[M+Na]+	230.07876	151.5
[M-H]-	206.08226	146.9
[M+NH4]+	225.12336	162.2
[M+K]+	246.05270	150.4
[M+H-H2O]+	190.08680	137.8
[M+HCOO]-	252.08774	166.7
[M+CH3COO]-	266.10339	185.3
[M+Na-2H]-	228.06421	149.8
[M]+	207.08899	147.7
[M]-	207.09009	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe