CID 10241380

829-45-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

179.05824 Da
Monoisotopic Mass

0.6
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

No literature data available for this compound.

Patent stripe

patents stripe