CID 72212514

1196156-72-5

Structural Information

Molecular Formula
C8H6ClN3O2
SMILES
COC(=O)C1=CN=C2C(=C1Cl)C=NN2
InChI
InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-10-7-4(6(5)9)3-11-12-7/h2-3H,1H3,(H,10,11,12)
InChIKey
RNZXDWDBIWTDIS-UHFFFAOYSA-N
Compound name
methyl 4-chloro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.01485 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.02213 139.6
[M+Na]+ 234.00407 153.7
[M+NH4]+ 229.04867 146.9
[M+K]+ 249.97801 149.8
[M-H]- 210.00757 139.1
[M+Na-2H]- 231.98952 145.4
[M]+ 211.01430 141.6
[M]- 211.01540 141.6
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

No patent data available for this compound.