CID 5714841

374601-21-5

Structural Information

Molecular Formula
C21H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C\C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H20N6O2/c1-25-18-17(19(28)26(2)21(25)29)27(14-16-11-7-4-8-12-16)20(23-18)24-22-13-15-9-5-3-6-10-15/h3-13H,14H2,1-2H3,(H,23,24)/b22-13-
InChIKey
UPUCAESXQPXCKD-XKZIYDEJSA-N
Compound name
7-benzyl-8-[(2Z)-2-benzylidenehydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

388.16476 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17204 192.7
[M+Na]+ 411.15398 209.3
[M+NH4]+ 406.19858 198.3
[M+K]+ 427.12792 202.7
[M-H]- 387.15748 198.2
[M+Na-2H]- 409.13943 202.4
[M]+ 388.16421 196.6
[M]- 388.16531 196.6
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

patents stripe