CID 3808044

Ethyl 4-(((2,4,6-trioxotetrahydro-5(2h)-pyrimidinylidene)methyl)amino)benzoate

Structural Information

Molecular Formula
C14H13N3O5
SMILES
CCOC(=O)C1=CC=C(C=C1)N=CC2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C14H13N3O5/c1-2-22-13(20)8-3-5-9(6-4-8)15-7-10-11(18)16-14(21)17-12(10)19/h3-7H,2H2,1H3,(H3,16,17,18,19,21)
InChIKey
VIVXUEUSHBDQEX-UHFFFAOYSA-N
Compound name
ethyl 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

303.0855 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.092776 165.8
[M+Na]+ 326.074718 174.6
[M-H]- 302.078224 168.2
[M+NH4]+ 321.119323 176.4
[M+K]+ 342.048658 169.8
[M+H-H2O]+ 286.082760 156.9
[M+HCOO]- 348.083701 186.2
[M+CH3COO]- 362.099351 199.9
[M+Na-2H]- 324.060166 169.5
[M]+ 303.08495142 166.5
[M]- 303.08604858 166.5
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

No patent data available for this compound.