CID 59225818

Ethyl 4-chloro-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate

Structural Information

Molecular Formula
C8H7ClN2O5
SMILES
CCOC(=O)C1=CNC(=O)C(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H7ClN2O5/c1-2-16-8(13)4-3-10-7(12)6(5(4)9)11(14)15/h3H,2H2,1H3,(H,10,12)
InChIKey
FETZVQJUBMRFJE-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-5-nitro-6-oxo-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.00435 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01163 144.6
[M+Na]+ 268.99357 153.9
[M-H]- 244.99707 146.3
[M+NH4]+ 264.03817 160.2
[M+K]+ 284.96751 146.7
[M+H-H2O]+ 229.00161 144.0
[M+HCOO]- 291.00255 163.3
[M+CH3COO]- 305.01820 181.2
[M+Na-2H]- 266.97902 150.6
[M]+ 246.00380 146.8
[M]- 246.00490 146.8
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