CID 108645

54950-20-8

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

328
Patents

179.05824 Da
Monoisotopic Mass

0.5
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

literature stripe

Patent stripe

patents stripe