CID 218072

40171-65-1

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CCN(CC1=CC=CC=C1)C2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C16H19N5O2/c1-4-21(10-11-8-6-5-7-9-11)15-17-12-13(18-15)19(2)16(23)20(3)14(12)22/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKey
UOQVSFHRDFGMBX-UHFFFAOYSA-N
Compound name
8-[benzyl(ethyl)amino]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 173.9
[M+Na]+ 336.14309 185.6
[M-H]- 312.14659 177.9
[M+NH4]+ 331.18769 186.1
[M+K]+ 352.11703 179.9
[M+H-H2O]+ 296.15113 163.8
[M+HCOO]- 358.15207 194.8
[M+CH3COO]- 372.16772 210.7
[M+Na-2H]- 334.12854 177.7
[M]+ 313.15332 178.7
[M]- 313.15442 178.7
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.