CID 467617

Chembl283944

Structural Information

Molecular Formula
C16H16N4O
SMILES
CCOC(=C)C1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3
InChI
InChI=1S/C16H16N4O/c1-3-21-12(2)14-15-16(18-10-17-14)20(11-19-15)9-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9H2,1H3
InChIKey
IKNXIBQIVVRYJU-UHFFFAOYSA-N
Compound name
9-benzyl-6-(1-ethoxyethenyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

280.13242 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 165.8
[M+Na]+ 303.12164 175.6
[M-H]- 279.12514 168.5
[M+NH4]+ 298.16624 178.9
[M+K]+ 319.09558 169.9
[M+H-H2O]+ 263.12968 155.2
[M+HCOO]- 325.13062 185.3
[M+CH3COO]- 339.14627 176.9
[M+Na-2H]- 301.10709 171.2
[M]+ 280.13187 169.2
[M]- 280.13297 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe