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

22
Patents

180.02834 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.035616 129.1
[M+Na]+ 203.017558 139.7
[M-H]- 179.021064 128.7
[M+NH4]+ 198.062163 146.0
[M+K]+ 218.991498 131.7
[M+H-H2O]+ 163.025600 126.8
[M+HCOO]- 225.026541 151.4
[M+CH3COO]- 239.042191 167.1
[M+Na-2H]- 201.003006 140.2
[M]+ 180.02779142 126.8
[M]- 180.02888858 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