CID 3040486

1h-pyrazolo(3,4-b)pyridin-3,6-diamine, 4-phenyl-

Structural Information

Molecular Formula

C₁₂H₁₁N₅

SMILES

C1=CC=C(C=C1)C2=CC(=NC3=NNC(=C23)N)N

InChI

InChI=1S/C12H11N5/c13-9-6-8(7-4-2-1-3-5-7)10-11(14)16-17-12(10)15-9/h1-6H,(H5,13,14,15,16,17)

InChIKey

ZBDCERWOULPXBC-UHFFFAOYSA-N

Compound name

4-phenyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 225.10144 Da
Monoisotopic Mass: 1.7
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]+	226.108716	147.5
[M+Na]+	248.090658	158.3
[M-H]-	224.094164	150.5
[M+NH4]+	243.135263	163.2
[M+K]+	264.064598	151.8
[M+H-H2O]+	208.098700	138.9
[M+HCOO]-	270.099641	170.1
[M+CH3COO]-	284.115291	159.8
[M+Na-2H]-	246.076106	154.8
[M]+	225.10089142	144.9
[M]-	225.10198858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe