CID 96347

6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CCOC(=O)C1=CN=CNC1=O
InChI
InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
InChIKey
PLMIZYMXBHSARX-UHFFFAOYSA-N
Compound name
ethyl 6-oxo-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

120
Patents

168.0535 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 131.6
[M+Na]+ 191.04272 140.7
[M-H]- 167.04622 131.6
[M+NH4]+ 186.08732 148.8
[M+K]+ 207.01666 138.9
[M+H-H2O]+ 151.05076 124.7
[M+HCOO]- 213.05170 152.8
[M+CH3COO]- 227.06735 173.8
[M+Na-2H]- 189.02817 138.5
[M]+ 168.05295 132.5
[M]- 168.05405 132.5
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