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

131
Patents

179.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.5
[M+Na]+ 202.047458 143.0
[M-H]- 178.050964 137.9
[M+NH4]+ 197.092063 154.0
[M+K]+ 218.021398 142.3
[M+H-H2O]+ 162.055500 128.8
[M+HCOO]- 224.056441 158.0
[M+CH3COO]- 238.072091 179.3
[M+Na-2H]- 200.032906 141.5
[M]+ 179.05769142 137.6
[M]- 179.05878858 137.6
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