CID 5929670

Nsc371451

Structural Information

Molecular Formula
C17H15N3O5
SMILES
COC(=O)C1=C(C(=NC(=N1)N)C(=O)OC)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H15N3O5/c1-24-15(22)13-12(14(16(23)25-2)20-17(18)19-13)11(21)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,18,19,20)/b9-8+
InChIKey
BFNJMOVJGVEBTG-CMDGGOBGSA-N
Compound name
dimethyl 2-amino-5-[(E)-3-phenylprop-2-enoyl]pyrimidine-4,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10117 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10845 177.6
[M+Na]+ 364.09039 184.6
[M-H]- 340.09389 181.6
[M+NH4]+ 359.13499 187.4
[M+K]+ 380.06433 181.7
[M+H-H2O]+ 324.09843 167.8
[M+HCOO]- 386.09937 197.5
[M+CH3COO]- 400.11502 212.5
[M+Na-2H]- 362.07584 178.3
[M]+ 341.10062 180.4
[M]- 341.10172 180.4
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.