CID 206265

Diaethylaminoaethyltheobromin

Structural Information

Molecular Formula

C₁₃H₂₁N₅O₂

SMILES

CCN(CC)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

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

InChIKey

VKOXRXUZRICXTA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 279.16953 Da
Monoisotopic Mass: 0.7
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]+	280.176806	165.0
[M+Na]+	302.158748	177.3
[M-H]-	278.162254	167.0
[M+NH4]+	297.203353	180.0
[M+K]+	318.132688	173.9
[M+H-H2O]+	262.166790	156.1
[M+HCOO]-	324.167731	187.1
[M+CH3COO]-	338.183381	208.3
[M+Na-2H]-	300.144196	168.5
[M]+	279.16898142	173.2
[M]-	279.17007858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe