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]+ 389.172036 194.6
[M+Na]+ 411.153978 206.2
[M-H]- 387.157484 203.0
[M+NH4]+ 406.198583 203.6
[M+K]+ 427.127918 198.4
[M+H-H2O]+ 371.162020 182.2
[M+HCOO]- 433.162961 218.4
[M+CH3COO]- 447.178611 205.0
[M+Na-2H]- 409.139426 199.5
[M]+ 388.16421142 199.6
[M]- 388.16530858 199.6
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