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 139.4
[M+Na]+ 234.00407 151.8
[M-H]- 210.00757 139.6
[M+NH4]+ 229.04867 157.6
[M+K]+ 249.97801 147.3
[M+H-H2O]+ 194.01211 132.6
[M+HCOO]- 256.01305 155.9
[M+CH3COO]- 270.02870 152.8
[M+Na-2H]- 231.98952 146.1
[M]+ 211.01430 143.7
[M]- 211.01540 143.7
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.