CID 268419

20419-73-2

Structural Information

Molecular Formula
C7H4BrN3O4
SMILES
C12=C(C(=O)NC(=O)N1)NC(=C2Br)C(=O)O
InChI
InChI=1S/C7H4BrN3O4/c8-1-2-4(9-3(1)6(13)14)5(12)11-7(15)10-2/h9H,(H,13,14)(H2,10,11,12,15)
InChIKey
MPSCPTHDTTWEMR-UHFFFAOYSA-N
Compound name
7-bromo-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.9385 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.94578 143.2
[M+Na]+ 295.92772 158.1
[M-H]- 271.93122 143.4
[M+NH4]+ 290.97232 159.8
[M+K]+ 311.90166 144.6
[M+H-H2O]+ 255.93576 143.2
[M+HCOO]- 317.93670 158.7
[M+CH3COO]- 331.95235 183.6
[M+Na-2H]- 293.91317 149.2
[M]+ 272.93795 160.6
[M]- 272.93905 160.6
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.