CID 3059912

1h-purine, 8-(2,4-dimethoxyphenyl)-

Structural Information

Molecular Formula

C₁₃H₁₂N₄O₂

SMILES

COC1=CC(=C(C=C1)C2=NC3=NC=NC=C3N2)OC

InChI

InChI=1S/C13H12N4O2/c1-18-8-3-4-9(11(5-8)19-2)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)

InChIKey

XOZCJKUFAQFZGZ-UHFFFAOYSA-N

Compound name

8-(2,4-dimethoxyphenyl)-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 256.09604 Da
Monoisotopic Mass: 1.4
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]+	257.103316	156.6
[M+Na]+	279.085258	168.2
[M-H]-	255.088764	158.9
[M+NH4]+	274.129863	170.5
[M+K]+	295.059198	163.1
[M+H-H2O]+	239.093300	147.0
[M+HCOO]-	301.094241	176.8
[M+CH3COO]-	315.109891	168.7
[M+Na-2H]-	277.070706	163.7
[M]+	256.09549142	160.4
[M]-	256.09658858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe