CID 16227911

Methyl 5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylate

Structural Information

Molecular Formula
C8H6N2O3
SMILES
COC(=O)C1=CNC(=O)C(=C1)C#N
InChI
InChI=1S/C8H6N2O3/c1-13-8(12)6-2-5(3-9)7(11)10-4-6/h2,4H,1H3,(H,10,11)
InChIKey
LVRFNIGGWFTAGC-UHFFFAOYSA-N
Compound name
methyl 5-cyano-6-oxo-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

178.03784 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 134.9
[M+Na]+ 201.027058 145.8
[M-H]- 177.030564 136.1
[M+NH4]+ 196.071663 151.2
[M+K]+ 217.000998 143.5
[M+H-H2O]+ 161.035100 122.2
[M+HCOO]- 223.036041 153.5
[M+CH3COO]- 237.051691 189.2
[M+Na-2H]- 199.012506 140.0
[M]+ 178.03729142 130.7
[M]- 178.03838858 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe