CID 985993

332103-57-8

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C18H22N6O2/c1-21-8-10-23(11-9-21)17-19-15-14(16(25)20-18(26)22(15)2)24(17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,25,26)
InChIKey
XIXVUMAIDBXMQG-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.18042 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18770 189.6
[M+Na]+ 377.16964 200.2
[M-H]- 353.17314 191.9
[M+NH4]+ 372.21424 196.4
[M+K]+ 393.14358 191.8
[M+H-H2O]+ 337.17768 177.3
[M+HCOO]- 399.17862 202.1
[M+CH3COO]- 413.19427 197.8
[M+Na-2H]- 375.15509 190.1
[M]+ 354.17987 188.8
[M]- 354.18097 188.8
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.