CID 256826

28491-58-9

Structural Information

Molecular Formula
C7H7N3O2
SMILES
CC1=CC(=O)NC2=C1C(=O)NN2
InChI
InChI=1S/C7H7N3O2/c1-3-2-4(11)8-6-5(3)7(12)10-9-6/h2H,1H3,(H3,8,9,10,11,12)
InChIKey
JEXQJNXLBXJOEE-UHFFFAOYSA-N
Compound name
4-methyl-2,7-dihydro-1H-pyrazolo[3,4-b]pyridine-3,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

18
Patents

165.05383 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06111 130.8
[M+Na]+ 188.04305 143.5
[M-H]- 164.04655 128.9
[M+NH4]+ 183.08765 148.9
[M+K]+ 204.01699 137.9
[M+H-H2O]+ 148.05109 124.6
[M+HCOO]- 210.05203 150.4
[M+CH3COO]- 224.06768 144.0
[M+Na-2H]- 186.02850 137.8
[M]+ 165.05328 129.6
[M]- 165.05438 129.6
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