SpectraBase Spectrum ID |
DoN93ZWCmyu |
Name |
Cafedrine-A (-H2O) |
Classification |
Pharmaceutical drug artifact |
Comments |
Spectrum verified by independent measurements in external laboratories |
Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
Exact Mass |
339.169524934 u |
Formula |
C18H21N5O2 |
InChI |
InChI=1S/C18H21N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,11-12,19H,9-10H2,1-3H3/b13-11+ |
InChIKey |
WTMAXGDDIAUVDS-ACCUITESSA-N |
Ionization Type |
Electron Ionization (EI) |
Molecular Weight |
339.399 g/mol |
Nominal Mass |
339 u |
Quality |
900 |
Retention Index |
2897 |
SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=CN1CCN\C(=C\C=1C=CC=CC1)C |
SPLASH |
splash10-0udi-2390000000-10ec71a13df511de80c1 |
Source of Spectrum |
DigiLab GmbH (C) 2024 |
Synonyms |
1,3-dimethyl-7-(2-((-1-phenylprop-1-en-2-yl)amino)ethyl)-3,7-dihydro-1H-purine-2,6-dione |
Technique |
GC/MS |
Wiley ID |
DD2024_000409 |