CID 466478

83135-02-8

Structural Information

Molecular Formula
C18H14N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)C4=CC=CC=C4
InChI
InChI=1S/C18H14N4/c1-3-7-14(8-4-1)11-22-13-21-17-16(19-12-20-18(17)22)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKey
WLEVNCRQTDYJDQ-UHFFFAOYSA-N
Compound name
9-benzyl-6-phenylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

286.12186 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12914 166.6
[M+Na]+ 309.11108 177.0
[M-H]- 285.11458 172.4
[M+NH4]+ 304.15568 179.0
[M+K]+ 325.08502 169.5
[M+H-H2O]+ 269.11912 154.8
[M+HCOO]- 331.12006 187.2
[M+CH3COO]- 345.13571 177.9
[M+Na-2H]- 307.09653 174.2
[M]+ 286.12131 167.9
[M]- 286.12241 167.9
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

patents stripe