CID 86678157

1426918-16-2

Structural Information

Molecular Formula

C₉H₈ClN₃O₂

SMILES

CCOC(=O)C1=CC(=NC2=C1C=NN2)Cl

InChI

InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-7(10)12-8-6(5)4-11-13-8/h3-4H,2H2,1H3,(H,11,12,13)

InChIKey

BHOSGXRYZJHZJD-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 225.0305 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.03778	144.1
[M+Na]+	248.01972	158.1
[M+NH4]+	243.06432	151.3
[M+K]+	263.99366	153.9
[M-H]-	224.02322	143.6
[M+Na-2H]-	246.00517	149.6
[M]+	225.02995	146.1
[M]-	225.03105	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe