CID 463997

Chembl19707

Structural Information

Molecular Formula

C₁₄H₁₁ClN₄

SMILES

C=CC1=NC2=C(C(=N1)Cl)N=CN2CC3=CC=CC=C3

InChI

InChI=1S/C14H11ClN4/c1-2-11-17-13(15)12-14(18-11)19(9-16-12)8-10-6-4-3-5-7-10/h2-7,9H,1,8H2

InChIKey

WYXCOFUVAQZKEK-UHFFFAOYSA-N

Compound name

9-benzyl-6-chloro-2-ethenylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 270.06723 Da
Monoisotopic Mass: 3.8
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]+	271.07451	160.4
[M+Na]+	293.05645	173.2
[M-H]-	269.05995	163.1
[M+NH4]+	288.10105	175.2
[M+K]+	309.03039	165.4
[M+H-H2O]+	253.06449	150.3
[M+HCOO]-	315.06543	176.6
[M+CH3COO]-	329.08108	172.4
[M+Na-2H]-	291.04190	166.5
[M]+	270.06668	164.7
[M]-	270.06778	164.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.