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 147.2
[M+Na]+ 243.07402 158.0
[M-H]- 219.07752 147.5
[M+NH4]+ 238.11862 161.9
[M+K]+ 259.04796 154.7
[M+H-H2O]+ 203.08206 134.8
[M+HCOO]- 265.08300 163.5
[M+CH3COO]- 279.09865 198.0
[M+Na-2H]- 241.05947 149.1
[M]+ 220.08425 143.0
[M]- 220.08535 143.0
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.