CID 457738

Chembl103203

Structural Information

Molecular Formula
C17H14N6
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC4=NC(=NC(=C4N3)N)N
InChI
InChI=1S/C17H14N6/c18-14-13-16(23-17(19)21-14)22-15(20-13)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H5,18,19,20,21,22,23)
InChIKey
YPGQTZCJPULNJI-UHFFFAOYSA-N
Compound name
8-(4-phenylphenyl)-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.128 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13528 169.2
[M+Na]+ 325.11722 179.9
[M-H]- 301.12072 174.1
[M+NH4]+ 320.16182 179.9
[M+K]+ 341.09116 171.1
[M+H-H2O]+ 285.12526 158.5
[M+HCOO]- 347.12620 189.8
[M+CH3COO]- 361.14185 179.6
[M+Na-2H]- 323.10267 175.5
[M]+ 302.12745 166.6
[M]- 302.12855 166.6
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.