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[3,4-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]+ 228.97196 143.0
[M+Na]+ 250.95390 147.6
[M+NH4]+ 245.99850 146.4
[M+K]+ 266.92784 149.6
[M-H]- 226.95740 141.0
[M+Na-2H]- 248.93935 145.4
[M]+ 227.96413 141.7
[M]- 227.96523 141.7
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

No patent data available for this compound.