CID 466485

9-benzyl-6-(2-phenylethynyl)purin-2-amine

Structural Information

Molecular Formula
C20H15N5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)C#CC4=CC=CC=C4
InChI
InChI=1S/C20H15N5/c21-20-23-17(12-11-15-7-3-1-4-8-15)18-19(24-20)25(14-22-18)13-16-9-5-2-6-10-16/h1-10,14H,13H2,(H2,21,23,24)
InChIKey
QDZUPMJCXPQXDK-UHFFFAOYSA-N
Compound name
9-benzyl-6-(2-phenylethynyl)purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.13275 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14003 180.4
[M+Na]+ 348.12197 191.9
[M-H]- 324.12547 181.2
[M+NH4]+ 343.16657 188.6
[M+K]+ 364.09591 180.5
[M+H-H2O]+ 308.13001 161.9
[M+HCOO]- 370.13095 194.1
[M+CH3COO]- 384.14660 187.8
[M+Na-2H]- 346.10742 183.6
[M]+ 325.13220 173.9
[M]- 325.13330 173.9
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

No patent data available for this compound.