CID 95690

Purine, 6-(o-tolyloxy)-

Structural Information

Molecular Formula

C₁₂H₁₀N₄O

SMILES

CC1=CC=CC=C1OC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C12H10N4O/c1-8-4-2-3-5-9(8)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H,13,14,15,16)

InChIKey

LVYGUKJPQKOPQG-UHFFFAOYSA-N

Compound name

6-(2-methylphenoxy)-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.08546 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]+	227.09274	148.5
[M+Na]+	249.07468	159.8
[M-H]-	225.07818	150.5
[M+NH4]+	244.11928	163.4
[M+K]+	265.04862	154.3
[M+H-H2O]+	209.08272	138.9
[M+HCOO]-	271.08366	168.8
[M+CH3COO]-	285.09931	160.8
[M+Na-2H]-	247.06013	156.8
[M]+	226.08491	150.2
[M]-	226.08601	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe