CID 470289

9-benzyl-6-chloro-8-phenyl-9h-purine

Structural Information

Molecular Formula
C18H13ClN4
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)Cl)N=C2C4=CC=CC=C4
InChI
InChI=1S/C18H13ClN4/c19-16-15-18(21-12-20-16)23(11-13-7-3-1-4-8-13)17(22-15)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKey
YLSZBEJWPKEBNQ-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloro-8-phenylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.0829 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09018 173.9
[M+Na]+ 343.07212 185.8
[M-H]- 319.07562 179.5
[M+NH4]+ 338.11672 185.9
[M+K]+ 359.04606 177.0
[M+H-H2O]+ 303.08016 162.0
[M+HCOO]- 365.08110 189.6
[M+CH3COO]- 379.09675 184.9
[M+Na-2H]- 341.05757 180.0
[M]+ 320.08235 177.6
[M]- 320.08345 177.6
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.