CID 3041753

58481-23-5

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKey
GNMXTSLAYORZNW-UHFFFAOYSA-N
Compound name
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 174.3
[M+Na]+ 335.14785 186.5
[M-H]- 311.15135 178.1
[M+NH4]+ 330.19245 187.0
[M+K]+ 351.12179 180.6
[M+H-H2O]+ 295.15589 164.4
[M+HCOO]- 357.15683 193.8
[M+CH3COO]- 371.17248 208.6
[M+Na-2H]- 333.13330 176.9
[M]+ 312.15808 180.1
[M]- 312.15918 180.1
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.