CID 466483

9-benzyl-6-chloro-2-(2-phenylethynyl)purine

Structural Information

Molecular Formula
C20H13ClN4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)C#CC4=CC=CC=C4
InChI
InChI=1S/C20H13ClN4/c21-19-18-20(25(14-22-18)13-16-9-5-2-6-10-16)24-17(23-19)12-11-15-7-3-1-4-8-15/h1-10,14H,13H2
InChIKey
SZUQBUZTVVRRLT-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloro-2-(2-phenylethynyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0829 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09018 182.0
[M+Na]+ 367.07212 195.1
[M-H]- 343.07562 182.8
[M+NH4]+ 362.11672 190.7
[M+K]+ 383.04606 182.5
[M+H-H2O]+ 327.08016 163.2
[M+HCOO]- 389.08110 191.0
[M+CH3COO]- 403.09675 189.6
[M+Na-2H]- 365.05757 184.7
[M]+ 344.08235 178.6
[M]- 344.08345 178.6
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.