CID 467613

160516-02-9

Structural Information

Molecular Formula

C₁₄H₁₂N₄

SMILES

C=CC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3

InChI

InChI=1S/C14H12N4/c1-2-12-13-14(16-9-15-12)18(10-17-13)8-11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

InChIKey

JUMJYGSRSKEJCW-UHFFFAOYSA-N

Compound name

9-benzyl-6-ethenylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 236.1062 Da
Monoisotopic Mass: 2.5
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]+	237.11348	153.5
[M+Na]+	259.09542	164.8
[M-H]-	235.09892	156.4
[M+NH4]+	254.14002	168.6
[M+K]+	275.06936	158.5
[M+H-H2O]+	219.10346	143.3
[M+HCOO]-	281.10440	174.6
[M+CH3COO]-	295.12005	165.8
[M+Na-2H]-	257.08087	161.1
[M]+	236.10565	155.6
[M]-	236.10675	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.