CID 54593705

5-nitro-1h,2h,3h-pyrazolo[3,4-b]pyridin-3-one

Structural Information

Molecular Formula
C6H4N4O3
SMILES
C1=C(C=NC2=C1C(=O)NN2)[N+](=O)[O-]
InChI
InChI=1S/C6H4N4O3/c11-6-4-1-3(10(12)13)2-7-5(4)8-9-6/h1-2H,(H2,7,8,9,11)
InChIKey
RNBOURUUSIHRIZ-UHFFFAOYSA-N
Compound name
5-nitro-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

180.02834 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03562 129.1
[M+Na]+ 203.01756 139.7
[M-H]- 179.02106 128.7
[M+NH4]+ 198.06216 146.0
[M+K]+ 218.99150 131.7
[M+H-H2O]+ 163.02560 126.8
[M+HCOO]- 225.02654 151.4
[M+CH3COO]- 239.04219 167.1
[M+Na-2H]- 201.00301 140.2
[M]+ 180.02779 126.8
[M]- 180.02889 126.8
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

patents stripe