CID 949903

40171-76-4

Structural Information

Molecular Formula
C17H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C17H20N6O2/c1-20-14-13(15(24)21(2)17(20)25)18-16(19-14)23-10-8-22(9-11-23)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,19)
InChIKey
CYQZBNXFVGWVOS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

340.16476 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17204 185.4
[M+Na]+ 363.15398 196.5
[M-H]- 339.15748 188.0
[M+NH4]+ 358.19858 192.8
[M+K]+ 379.12792 188.4
[M+H-H2O]+ 323.16202 173.4
[M+HCOO]- 385.16296 198.3
[M+CH3COO]- 399.17861 194.1
[M+Na-2H]- 361.13943 186.5
[M]+ 340.16421 184.4
[M]- 340.16531 184.4
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.