CID 1124821

332905-08-5

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCNCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C18H22N6O2/c1-12-3-5-13(6-4-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)
InChIKey
XFJCVDAIIPQXKB-UHFFFAOYSA-N
Compound name
3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.18042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18770 186.7
[M+Na]+ 377.16964 201.6
[M+NH4]+ 372.21424 191.1
[M+K]+ 393.14358 197.0
[M-H]- 353.17314 188.3
[M+Na-2H]- 375.15509 192.3
[M]+ 354.17987 189.0
[M]- 354.18097 189.0
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.