CID 266541

20419-71-0

Structural Information

Molecular Formula
C13H16BrN3O4
SMILES
CCOC1=NC(=NC2=C1NC(=C2Br)C(=O)OCC)OCC
InChI
InChI=1S/C13H16BrN3O4/c1-4-19-11-10-8(16-13(17-11)21-6-3)7(14)9(15-10)12(18)20-5-2/h15H,4-6H2,1-3H3
InChIKey
RENQDYCJFVXIGE-UHFFFAOYSA-N
Compound name
ethyl 7-bromo-2,4-diethoxy-5H-pyrrolo[3,2-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

357.0324 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.03968 169.5
[M+Na]+ 380.02162 182.8
[M-H]- 356.02512 172.5
[M+NH4]+ 375.06622 185.2
[M+K]+ 395.99556 171.7
[M+H-H2O]+ 340.02966 167.8
[M+HCOO]- 402.03060 187.1
[M+CH3COO]- 416.04625 207.1
[M+Na-2H]- 378.00707 173.9
[M]+ 357.03185 195.3
[M]- 357.03295 195.3
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.