CID 6474525

Chembl19865

Structural Information

Molecular Formula
C20H15ClN4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C20H15ClN4/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/h1-12,14H,13H2/b12-11+
InChIKey
OQDRLBGXTCCXAV-VAWYXSNFSA-N
Compound name
9-benzyl-6-chloro-2-[(E)-2-phenylethenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0985 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10578 182.7
[M+Na]+ 369.08772 194.0
[M-H]- 345.09122 188.0
[M+NH4]+ 364.13232 193.6
[M+K]+ 385.06166 184.2
[M+H-H2O]+ 329.09576 170.4
[M+HCOO]- 391.09670 197.8
[M+CH3COO]- 405.11235 192.8
[M+Na-2H]- 367.07317 187.6
[M]+ 346.09795 186.2
[M]- 346.09905 186.2
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.