CID 340505

Nsc371133

Structural Information

Molecular Formula
C15H13N3O5
SMILES
COC(=O)C1=C(C(=NC(=N1)N)C(=O)OC)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H13N3O5/c1-22-13(20)10-9(12(19)8-6-4-3-5-7-8)11(14(21)23-2)18-15(16)17-10/h3-7H,1-2H3,(H2,16,17,18)
InChIKey
IDDFEEIHRLDXKA-UHFFFAOYSA-N
Compound name
dimethyl 2-amino-5-benzoylpyrimidine-4,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09278 169.5
[M+Na]+ 338.07472 177.0
[M-H]- 314.07822 173.8
[M+NH4]+ 333.11932 180.3
[M+K]+ 354.04866 175.1
[M+H-H2O]+ 298.08276 160.0
[M+HCOO]- 360.08370 189.9
[M+CH3COO]- 374.09935 208.0
[M+Na-2H]- 336.06017 171.2
[M]+ 315.08495 172.4
[M]- 315.08605 172.4
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.