CID 28329

Etamiphylline

Structural Information

Molecular Formula

C₁₃H₂₁N₅O₂

SMILES

CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

InChIKey

AWKLBIOQCIORSB-UHFFFAOYSA-N

Compound name

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 11
References: 934
Patents: 279.16953 Da
Monoisotopic Mass: 0.3
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]+	280.17681	165.0
[M+Na]+	302.15875	177.3
[M-H]-	278.16225	167.0
[M+NH4]+	297.20335	180.0
[M+K]+	318.13269	173.9
[M+H-H2O]+	262.16679	156.1
[M+HCOO]-	324.16773	187.1
[M+CH3COO]-	338.18338	208.3
[M+Na-2H]-	300.14420	168.5
[M]+	279.16898	173.2
[M]-	279.17008	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe