CID 379753

210417-17-7

Structural Information

Molecular Formula
C13H16N4O5
SMILES
CCOC(=O)C1=CN=C(NC1=O)N2C(=O)C(=C(N2)C)CCO
InChI
InChI=1S/C13H16N4O5/c1-3-22-12(21)9-6-14-13(15-10(9)19)17-11(20)8(4-5-18)7(2)16-17/h6,16,18H,3-5H2,1-2H3,(H,14,15,19)
InChIKey
RCXSBHWDDVYRDS-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.11206 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11934 168.8
[M+Na]+ 331.10128 178.8
[M-H]- 307.10478 167.9
[M+NH4]+ 326.14588 178.4
[M+K]+ 347.07522 173.8
[M+H-H2O]+ 291.10932 160.2
[M+HCOO]- 353.11026 184.8
[M+CH3COO]- 367.12591 197.7
[M+Na-2H]- 329.08673 168.7
[M]+ 308.11151 171.0
[M]- 308.11261 171.0
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

No patent data available for this compound.