CID 5271927

125802-43-9

Structural Information

Molecular Formula

C₁₈H₁₄ClN₅

SMILES

C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=CC=C4

InChI

InChI=1S/C18H14ClN5/c19-18-22-16(21-14-9-5-2-6-10-14)15-17(23-18)24(12-20-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,21,22,23)

InChIKey

ANEUEMUTNSWTJU-UHFFFAOYSA-N

Compound name

9-benzyl-2-chloro-N-phenylpurin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 335.09378 Da
Monoisotopic Mass: 4.5
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]+	336.10106	176.4
[M+Na]+	358.08300	187.4
[M-H]-	334.08650	182.0
[M+NH4]+	353.12760	187.5
[M+K]+	374.05694	178.5
[M+H-H2O]+	318.09104	164.4
[M+HCOO]-	380.09198	193.2
[M+CH3COO]-	394.10763	186.9
[M+Na-2H]-	356.06845	183.5
[M]+	335.09323	179.6
[M]-	335.09433	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe