CID 72213541

1260666-67-8

Structural Information

Molecular Formula
C8H7NO4
SMILES
COC(=O)C1=CC=C(C(=O)N1)C=O
InChI
InChI=1S/C8H7NO4/c1-13-8(12)6-3-2-5(4-10)7(11)9-6/h2-4H,1H3,(H,9,11)
InChIKey
XZJLYFRZKPSRKS-UHFFFAOYSA-N
Compound name
methyl 5-formyl-6-oxo-1H-pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

181.0375 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 132.2
[M+Na]+ 204.026718 141.9
[M-H]- 180.030224 133.9
[M+NH4]+ 199.071323 150.4
[M+K]+ 220.000658 140.1
[M+H-H2O]+ 164.034760 126.1
[M+HCOO]- 226.035701 154.8
[M+CH3COO]- 240.051351 176.5
[M+Na-2H]- 202.012166 138.0
[M]+ 181.03695142 134.1
[M]- 181.03804858 134.1
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