CID 466476

9-benzyl-8-iodo-9h-purine

Structural Information

Molecular Formula

C₁₂H₉IN₄

SMILES

C1=CC=C(C=C1)CN2C3=NC=NC=C3N=C2I

InChI

InChI=1S/C12H9IN4/c13-12-16-10-6-14-8-15-11(10)17(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2

InChIKey

BPAHWHJCLRUJOT-UHFFFAOYSA-N

Compound name

9-benzyl-8-iodopurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 335.98718 Da
Monoisotopic Mass: 2.3
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]+	336.99446	147.1
[M+Na]+	358.97640	151.6
[M-H]-	334.97990	142.9
[M+NH4]+	354.02100	157.9
[M+K]+	374.95034	152.1
[M+H-H2O]+	318.98444	133.9
[M+HCOO]-	380.98538	163.7
[M+CH3COO]-	395.00103	155.8
[M+Na-2H]-	356.96185	144.7
[M]+	335.98663	146.7
[M]-	335.98773	146.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.