CID 978631

1,3-dimethyl-7-((4-phenylpiperazin-1-yl)methyl)-1h-purine-2,6(3h,7h)-dione

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]+ 355.187696 189.3
[M+Na]+ 377.169638 200.3
[M-H]- 353.173144 192.8
[M+NH4]+ 372.214243 196.7
[M+K]+ 393.143578 192.7
[M+H-H2O]+ 337.177680 176.6
[M+HCOO]- 399.178621 203.2
[M+CH3COO]- 413.194271 198.1
[M+Na-2H]- 375.155086 190.1
[M]+ 354.17987142 190.2
[M]- 354.18096858 190.2
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