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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 146.6
[M+Na]+ 243.07402 157.8
[M+NH4]+ 238.11862 148.9
[M+K]+ 259.04796 150.3
[M-H]- 219.07752 138.7
[M+Na-2H]- 241.05947 147.8
[M]+ 220.08425 144.9
[M]- 220.08535 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.