CID 387521

Nsc681427

Structural Information

Molecular Formula
C12H11N3O4
SMILES
C1=CC=C(C=C1)COC(=O)C2=C(C(=O)NC(=O)N2)N
InChI
InChI=1S/C12H11N3O4/c13-8-9(14-12(18)15-10(8)16)11(17)19-6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H2,14,15,16,18)
InChIKey
FPYQEYVVJUABHA-UHFFFAOYSA-N
Compound name
benzyl 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.07495 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 155.6
[M+Na]+ 284.06417 164.3
[M-H]- 260.06767 157.4
[M+NH4]+ 279.10877 167.5
[M+K]+ 300.03811 159.4
[M+H-H2O]+ 244.07221 147.1
[M+HCOO]- 306.07315 175.7
[M+CH3COO]- 320.08880 191.1
[M+Na-2H]- 282.04962 159.9
[M]+ 261.07440 153.6
[M]- 261.07550 153.6
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.