CID 466482

176515-41-6

Structural Information

Molecular Formula

C₁₂H₈ClIN₄

SMILES

C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)I

InChI

InChI=1S/C12H8ClIN4/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey

AHKGTSBDRDNGCM-UHFFFAOYSA-N

Compound name

9-benzyl-6-chloro-2-iodopurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 369.9482 Da
Monoisotopic Mass: 3.7
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]+	370.95548	151.3
[M+Na]+	392.93742	157.2
[M-H]-	368.94092	147.1
[M+NH4]+	387.98202	161.8
[M+K]+	408.91136	156.4
[M+H-H2O]+	352.94546	138.3
[M+HCOO]-	414.94640	163.4
[M+CH3COO]-	428.96205	160.0
[M+Na-2H]-	390.92287	147.8
[M]+	369.94765	153.1
[M]-	369.94875	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.