CID 466477

160516-05-2

Structural Information

Molecular Formula

C₁₆H₁₂N₄S

SMILES

C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)C4=CC=CS4

InChI

InChI=1S/C16H12N4S/c1-2-5-12(6-3-1)9-20-11-19-15-14(13-7-4-8-21-13)17-10-18-16(15)20/h1-8,10-11H,9H2

InChIKey

PAAXDEJAQCUKRO-UHFFFAOYSA-N

Compound name

9-benzyl-6-thiophen-2-ylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 292.07828 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]+	293.08556	164.2
[M+Na]+	315.06750	177.0
[M-H]-	291.07100	171.6
[M+NH4]+	310.11210	179.8
[M+K]+	331.04144	170.6
[M+H-H2O]+	275.07554	155.3
[M+HCOO]-	337.07648	182.5
[M+CH3COO]-	351.09213	176.8
[M+Na-2H]-	313.05295	166.8
[M]+	292.07773	168.9
[M]-	292.07883	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.