CID 3072249

Brn 4877322

Structural Information

Molecular Formula
C11H9BrN6O
SMILES
C1=CC(=CC=C1NC2=NC3=C(C=NN3)C(=O)N2N)Br
InChI
InChI=1S/C11H9BrN6O/c12-6-1-3-7(4-2-6)15-11-16-9-8(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKey
RKBAMNSAZUYMRW-UHFFFAOYSA-N
Compound name
5-amino-6-(4-bromoanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0021 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00938 157.3
[M+Na]+ 342.99132 171.4
[M-H]- 318.99482 162.4
[M+NH4]+ 338.03592 171.9
[M+K]+ 358.96526 157.4
[M+H-H2O]+ 302.99936 154.4
[M+HCOO]- 365.00030 177.4
[M+CH3COO]- 379.01595 170.6
[M+Na-2H]- 340.97677 166.2
[M]+ 320.00155 175.2
[M]- 320.00265 175.2
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.