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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.156076	176.3
[M+Na]+	352.138018	187.7
[M-H]-	328.141524	180.4
[M+NH4]+	347.182623	187.8
[M+K]+	368.111958	182.8
[M+H-H2O]+	312.146060	166.2
[M+HCOO]-	374.147001	197.4
[M+CH3COO]-	388.162651	212.9
[M+Na-2H]-	350.123466	180.3
[M]+	329.14825142	182.5
[M]-	329.14934858	182.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.