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]+ 313.165906 174.3
[M+Na]+ 335.147848 186.5
[M-H]- 311.151354 178.1
[M+NH4]+ 330.192453 187.0
[M+K]+ 351.121788 180.6
[M+H-H2O]+ 295.155890 164.4
[M+HCOO]- 357.156831 193.8
[M+CH3COO]- 371.172481 208.6
[M+Na-2H]- 333.133296 176.9
[M]+ 312.15808142 180.1
[M]- 312.15917858 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.