CID 22925160

1093114-80-7

Structural Information

Molecular Formula
C9H10N2O3
SMILES
CCOC(=O)CC(=O)C1=NC=CC=N1
InChI
InChI=1S/C9H10N2O3/c1-2-14-8(13)6-7(12)9-10-4-3-5-11-9/h3-5H,2,6H2,1H3
InChIKey
YXQVCDKVZVKIHC-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-pyrimidin-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

194.06914 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07642 139.9
[M+Na]+ 217.05836 147.4
[M-H]- 193.06186 140.7
[M+NH4]+ 212.10296 156.3
[M+K]+ 233.03230 146.5
[M+H-H2O]+ 177.06640 132.2
[M+HCOO]- 239.06734 161.0
[M+CH3COO]- 253.08299 182.0
[M+Na-2H]- 215.04381 145.9
[M]+ 194.06859 142.4
[M]- 194.06969 142.4
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