CID 6474826

Chembl19794

Structural Information

Molecular Formula
C20H17N5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C20H17N5/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/h1-12,14H,13H2,(H2,21,23,24)/b12-11+
InChIKey
QRVFONIBSNLLRW-VAWYXSNFSA-N
Compound name
9-benzyl-6-[(E)-2-phenylethenyl]purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.1484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15568 178.9
[M+Na]+ 350.13762 188.8
[M-H]- 326.14112 184.4
[M+NH4]+ 345.18222 189.4
[M+K]+ 366.11156 179.9
[M+H-H2O]+ 310.14566 167.0
[M+HCOO]- 372.14660 199.5
[M+CH3COO]- 386.16225 189.0
[M+Na-2H]- 348.12307 184.6
[M]+ 327.14785 179.0
[M]- 327.14895 179.0
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.