CID 80725400

1-[(3-chlorophenyl)methyl]-6-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula

C₁₃H₁₂ClN₅

SMILES

CC1=NC(=C2C=NN(C2=N1)CC3=CC(=CC=C3)Cl)N

InChI

InChI=1S/C13H12ClN5/c1-8-17-12(15)11-6-16-19(13(11)18-8)7-9-3-2-4-10(14)5-9/h2-6H,7H2,1H3,(H2,15,17,18)

InChIKey

OSSWNOUJZDMFDV-UHFFFAOYSA-N

Compound name

1-[(3-chlorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.07812 Da
Monoisotopic Mass: 2.5
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]+	274.085396	161.5
[M+Na]+	296.067338	174.5
[M-H]-	272.070844	164.4
[M+NH4]+	291.111943	176.0
[M+K]+	312.041278	167.1
[M+H-H2O]+	256.075380	151.8
[M+HCOO]-	318.076321	178.3
[M+CH3COO]-	332.091971	173.5
[M+Na-2H]-	294.052786	167.1
[M]+	273.07757142	165.1
[M]-	273.07866858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.