CID 950416

476482-37-8

Structural Information

Molecular Formula
C16H18N6O2
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C16H18N6O2/c1-20-13-12(14(23)19-16(20)24)17-15(18-13)22-9-7-21(8-10-22)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,18)(H,19,23,24)
InChIKey
LQBFCIIZJATTIV-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-phenylpiperazin-1-yl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.1491 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15638 180.1
[M+Na]+ 349.13832 190.4
[M-H]- 325.14182 181.2
[M+NH4]+ 344.18292 187.1
[M+K]+ 365.11226 181.7
[M+H-H2O]+ 309.14636 168.4
[M+HCOO]- 371.14730 192.0
[M+CH3COO]- 385.16295 188.3
[M+Na-2H]- 347.12377 182.2
[M]+ 326.14855 176.7
[M]- 326.14965 176.7
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.