CID 135523800

3-bromo-1-methyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C6H5BrN4O
SMILES
CN1C2=C(C(=O)NC=N2)C(=N1)Br
InChI
InChI=1S/C6H5BrN4O/c1-11-5-3(4(7)10-11)6(12)9-2-8-5/h2H,1H3,(H,8,9,12)
InChIKey
MODBUWPKWKQQDO-UHFFFAOYSA-N
Compound name
3-bromo-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.96468 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.971956 134.2
[M+Na]+ 250.953898 150.8
[M-H]- 226.957404 136.7
[M+NH4]+ 245.998503 153.8
[M+K]+ 266.927838 138.9
[M+H-H2O]+ 210.961940 133.6
[M+HCOO]- 272.962881 153.4
[M+CH3COO]- 286.978531 149.9
[M+Na-2H]- 248.939346 143.9
[M]+ 227.96413142 154.8
[M]- 227.96522858 154.8
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.