CID 45791858

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

Structural Information

Molecular Formula
C8H7N3O
SMILES
CC1=C2C=C(C=NC2=NN1)C=O
InChI
InChI=1S/C8H7N3O/c1-5-7-2-6(4-12)3-9-8(7)11-10-5/h2-4H,1H3,(H,9,10,11)
InChIKey
YMYSKVUFMABIMB-UHFFFAOYSA-N
Compound name
3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

161.05891 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 130.7
[M+Na]+ 184.04813 142.8
[M-H]- 160.05163 131.0
[M+NH4]+ 179.09273 150.2
[M+K]+ 200.02207 138.9
[M+H-H2O]+ 144.05617 123.6
[M+HCOO]- 206.05711 152.7
[M+CH3COO]- 220.07276 144.8
[M+Na-2H]- 182.03358 139.0
[M]+ 161.05836 132.5
[M]- 161.05946 132.5
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