CID 466486

Chembl417456

Structural Information

Molecular Formula

C₁₈H₁₅N₅

SMILES

C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)C4=CC=CC=C4

InChI

InChI=1S/C18H15N5/c19-18-21-15(14-9-5-2-6-10-14)16-17(22-18)23(12-20-16)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,19,21,22)

InChIKey

ARBMHCVCIXKCRO-UHFFFAOYSA-N

Compound name

9-benzyl-6-phenylpurin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 301.13275 Da
Monoisotopic Mass: 3.0
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]+	302.14003	170.3
[M+Na]+	324.12197	180.8
[M-H]-	300.12547	176.2
[M+NH4]+	319.16657	181.9
[M+K]+	340.09591	172.9
[M+H-H2O]+	284.13001	158.8
[M+HCOO]-	346.13095	191.5
[M+CH3COO]-	360.14660	181.2
[M+Na-2H]-	322.10742	177.2
[M]+	301.13220	170.6
[M]-	301.13330	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe