CID 939345

8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CCOC3=CC=CC=C3
InChI
InChI=1S/C16H19N5O3/c1-19(2)15-17-13-12(14(22)18-16(23)20(13)3)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22,23)
InChIKey
PTNXLRADAVPMHN-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

329.1488 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 176.3
[M+Na]+ 352.13802 187.7
[M-H]- 328.14152 180.4
[M+NH4]+ 347.18262 187.8
[M+K]+ 368.11196 182.8
[M+H-H2O]+ 312.14606 166.2
[M+HCOO]- 374.14700 197.4
[M+CH3COO]- 388.16265 212.9
[M+Na-2H]- 350.12347 180.3
[M]+ 329.14825 182.5
[M]- 329.14935 182.5
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.