CID 135478871

5-bromo-3h,4h,7h-pyrrolo[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C6H4BrN3O
SMILES
C1=C(C2=C(N1)N=CNC2=O)Br
InChI
InChI=1S/C6H4BrN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)
InChIKey
XJUAXRSIRZNYBE-UHFFFAOYSA-N
Compound name
5-bromo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

212.95377 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.961046 131.7
[M+Na]+ 235.942988 146.9
[M-H]- 211.946494 133.8
[M+NH4]+ 230.987593 152.1
[M+K]+ 251.916928 134.4
[M+H-H2O]+ 195.951030 131.7
[M+HCOO]- 257.951971 150.7
[M+CH3COO]- 271.967621 147.1
[M+Na-2H]- 233.928436 141.6
[M]+ 212.95322142 149.7
[M]- 212.95431858 149.7
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

patents stripe