CID 5479621

2-methyl-3-carbethoxy-4-methylene-(5-malonylurea)-5-hydroxypyrrole

Structural Information

Molecular Formula
C13H13N3O6
SMILES
CCOC(=O)C\1=C(NC(=O)/C1=C\C2=C(NC(=O)NC2=O)O)C
InChI
InChI=1S/C13H13N3O6/c1-3-22-12(20)8-5(2)14-9(17)6(8)4-7-10(18)15-13(21)16-11(7)19/h4H,3H2,1-2H3,(H,14,17)(H3,15,16,18,19,21)/b6-4-
InChIKey
HVEGQHZFODCLEO-XQRVVYSFSA-N
Compound name
ethyl (4Z)-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08044 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08772 166.8
[M+Na]+ 330.06966 176.6
[M-H]- 306.07316 165.9
[M+NH4]+ 325.11426 177.0
[M+K]+ 346.04360 170.8
[M+H-H2O]+ 290.07770 159.5
[M+HCOO]- 352.07864 181.7
[M+CH3COO]- 366.09429 194.7
[M+Na-2H]- 328.05511 164.8
[M]+ 307.07989 165.7
[M]- 307.08099 165.7
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.