CID 416343

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

Structural Information

Molecular Formula
C7H7NO3
SMILES
COC(=O)C1=CNC(=O)C=C1
InChI
InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
InChIKey
JTVVPKLHKMKWNN-UHFFFAOYSA-N
Compound name
methyl 6-oxo-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

828
Patents

153.04259 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 126.8
[M+Na]+ 176.031808 135.9
[M-H]- 152.035314 128.3
[M+NH4]+ 171.076413 146.0
[M+K]+ 192.005748 134.3
[M+H-H2O]+ 136.039850 120.9
[M+HCOO]- 198.040791 149.3
[M+CH3COO]- 212.056441 171.0
[M+Na-2H]- 174.017256 133.7
[M]+ 153.04204142 127.2
[M]- 153.04313858 127.2
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

patents stripe