CID 54592660

1086064-44-9

Structural Information

Molecular Formula
C6H4BrN3O
SMILES
C1=C(C=NC2=C1C(=O)NN2)Br
InChI
InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)9-10-6(4)11/h1-2H,(H2,8,9,10,11)
InChIKey
QTBJQRPVGPXKJW-UHFFFAOYSA-N
Compound name
5-bromo-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

212.95377 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96105 131.7
[M+Na]+ 235.94299 146.9
[M-H]- 211.94649 133.8
[M+NH4]+ 230.98759 152.1
[M+K]+ 251.91693 134.4
[M+H-H2O]+ 195.95103 131.7
[M+HCOO]- 257.95197 150.7
[M+CH3COO]- 271.96762 147.1
[M+Na-2H]- 233.92844 141.6
[M]+ 212.95322 149.7
[M]- 212.95432 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