CID 978631

797028-09-2

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C18H22N6O2/c1-20-16-15(17(25)21(2)18(20)26)24(12-19-16)13-22-8-10-23(11-9-22)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
InChIKey
CSNZQIHCHLVFMO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 185.7
[M+Na]+ 377.16964 201.7
[M+NH4]+ 372.21424 190.8
[M+K]+ 393.14358 196.5
[M-H]- 353.17314 188.2
[M+Na-2H]- 375.15509 192.5
[M]+ 354.17987 188.6
[M]- 354.18097 188.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe