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]+ 304.09278 165.8
[M+Na]+ 326.07472 174.6
[M-H]- 302.07822 168.2
[M+NH4]+ 321.11932 176.4
[M+K]+ 342.04866 169.8
[M+H-H2O]+ 286.08276 156.9
[M+HCOO]- 348.08370 186.2
[M+CH3COO]- 362.09935 199.9
[M+Na-2H]- 324.06017 169.5
[M]+ 303.08495 166.5
[M]- 303.08605 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.