CID 938691

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

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CCNC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H19N5O3/c1-3-17-15-18-13-12(14(22)19-16(23)20(13)2)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,22,23)
InChIKey
QESGNADOXCCDEO-UHFFFAOYSA-N
Compound name
8-(ethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1488 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 176.7
[M+Na]+ 352.13802 190.7
[M+NH4]+ 347.18262 181.4
[M+K]+ 368.11196 186.4
[M-H]- 328.14152 177.9
[M+Na-2H]- 350.12347 182.6
[M]+ 329.14825 178.8
[M]- 329.14935 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.