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]+ 179.04512 134.9
[M+Na]+ 201.02706 145.8
[M-H]- 177.03056 136.1
[M+NH4]+ 196.07166 151.2
[M+K]+ 217.00100 143.5
[M+H-H2O]+ 161.03510 122.2
[M+HCOO]- 223.03604 153.5
[M+CH3COO]- 237.05169 189.2
[M+Na-2H]- 199.01251 140.0
[M]+ 178.03729 130.7
[M]- 178.03839 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