| SpectraBase Spectrum ID |
5VnC7YfpGU4 |
| Name |
8-Chlorotheophylline ME |
| Classification |
Pharmaceutical drug derivative |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
228.041403244 u |
| Formula |
C8H9ClN4O2 |
| InChI |
InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3 |
| InChIKey |
HGKPGBJNNATDRR-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
228.639 g/mol |
| Nominal Mass |
228 u |
| Quality |
992 |
| Retention Index |
1845 |
| SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=C(N1C)Cl |
| SPLASH |
splash10-05ru-9640000000-eaeced75f611ccebcf56 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
8-Chloro-1,3,7-trimethyl-3,7-dihydropurine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_011085 |
