CID 19744729

Methyl 5-formylpyridine-3-carboxylate

Structural Information

Molecular Formula
C8H7NO3
SMILES
COC(=O)C1=CN=CC(=C1)C=O
InChI
InChI=1S/C8H7NO3/c1-12-8(11)7-2-6(5-10)3-9-4-7/h2-5H,1H3
InChIKey
VLRLIUOJJSNOCS-UHFFFAOYSA-N
Compound name
methyl 5-formylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

165.04259 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 130.1
[M+Na]+ 188.031808 139.2
[M-H]- 164.035314 132.9
[M+NH4]+ 183.076413 149.5
[M+K]+ 204.005748 138.3
[M+H-H2O]+ 148.039850 123.8
[M+HCOO]- 210.040791 153.9
[M+CH3COO]- 224.056441 176.5
[M+Na-2H]- 186.017256 137.1
[M]+ 165.04204142 132.8
[M]- 165.04313858 132.8
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