CID 63278745

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

Structural Information

Molecular Formula

C₁₃H₁₂ClN₅

SMILES

CNC1=C2C=NN(C2=NC=N1)CC3=CC(=CC=C3)Cl

InChI

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

InChIKey

IOKNLRCEKPFKIE-UHFFFAOYSA-N

Compound name

1-[(3-chlorophenyl)methyl]-N-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: 2.7
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]+	274.085396	160.0
[M+Na]+	296.067338	172.0
[M-H]-	272.070844	163.0
[M+NH4]+	291.111943	174.4
[M+K]+	312.041278	165.0
[M+H-H2O]+	256.075380	149.9
[M+HCOO]-	318.076321	177.4
[M+CH3COO]-	332.091971	171.9
[M+Na-2H]-	294.052786	167.5
[M]+	273.07757142	164.1
[M]-	273.07866858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.