CID 650949

8-[(benzyl-methyl-amino)-methyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN(C)CC3=CC=CC=C3
InChI
InChI=1S/C16H19N5O2/c1-19(9-11-7-5-4-6-8-11)10-12-17-13-14(18-12)20(2)16(23)21(3)15(13)22/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKey
LLVGFPWNUPYYTQ-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 172.5
[M+Na]+ 336.14309 187.3
[M+NH4]+ 331.18769 178.1
[M+K]+ 352.11703 182.9
[M-H]- 312.14659 174.5
[M+Na-2H]- 334.12854 179.2
[M]+ 313.15332 175.0
[M]- 313.15442 175.0
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.