CID 4962400

3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

CC1=C(C(=O)NC(=C1CCC(=O)O)C)C#N

InChI

InChI=1S/C11H12N2O3/c1-6-8(3-4-10(14)15)7(2)13-11(16)9(6)5-12/h3-4H2,1-2H3,(H,13,16)(H,14,15)

InChIKey

AQMFLDRLLHUMCS-UHFFFAOYSA-N

Compound name

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 220.0848 Da
Monoisotopic Mass: -0.3
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]+	221.092076	147.2
[M+Na]+	243.074018	158.0
[M-H]-	219.077524	147.5
[M+NH4]+	238.118623	161.9
[M+K]+	259.047958	154.7
[M+H-H2O]+	203.082060	134.8
[M+HCOO]-	265.083001	163.5
[M+CH3COO]-	279.098651	198.0
[M+Na-2H]-	241.059466	149.1
[M]+	220.08425142	143.0
[M]-	220.08534858	143.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.