CID 108645

Methyl nicotinoylacetate

Structural Information

Molecular Formula
C9H9NO3
SMILES
COC(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
InChIKey
JUQKVXRLRKKRPL-UHFFFAOYSA-N
Compound name
methyl 3-oxo-3-pyridin-3-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

263
Patents

179.05824 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.7
[M+Na]+ 202.04746 148.4
[M+NH4]+ 197.09206 143.6
[M+K]+ 218.02140 143.6
[M-H]- 178.05096 136.8
[M+Na-2H]- 200.03291 142.7
[M]+ 179.05769 138.1
[M]- 179.05879 138.1
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