CID 52911269

916325-83-2

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

COC(=O)C1=C2C=CC=NC2=NN1

InChI

InChI=1S/C8H7N3O2/c1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-4H,1H3,(H,9,10,11)

InChIKey

KIHDGKDZYCCVBT-UHFFFAOYSA-N

Compound name

methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 177.05383 Da
Monoisotopic Mass: 1.0
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]+	178.06111	134.5
[M+Na]+	200.04305	147.4
[M+NH4]+	195.08765	141.5
[M+K]+	216.01699	144.2
[M-H]-	176.04655	133.8
[M+Na-2H]-	198.02850	140.4
[M]+	177.05328	135.9
[M]-	177.05438	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe