CID 13371319

3-methyl-5-nitro-1h-pyrazolo[3,4-b]pyridine

Structural Information

Molecular Formula
C7H6N4O2
SMILES
CC1=C2C=C(C=NC2=NN1)[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O2/c1-4-6-2-5(11(12)13)3-8-7(6)10-9-4/h2-3H,1H3,(H,8,9,10)
InChIKey
VHUAFDKORZHXOD-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-2H-pyrazolo[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

178.04907 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.056346 131.4
[M+Na]+ 201.038288 142.0
[M-H]- 177.041794 132.1
[M+NH4]+ 196.082893 149.2
[M+K]+ 217.012228 134.7
[M+H-H2O]+ 161.046330 128.7
[M+HCOO]- 223.047271 154.5
[M+CH3COO]- 237.062921 171.6
[M+Na-2H]- 199.023736 142.2
[M]+ 178.04852142 130.6
[M]- 178.04961858 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe