| SpectraBase Spectrum ID |
5Z1TLREFxx2 |
| Name |
8-Chlorotheophylline |
| CAS Registry Number |
85-18-7 |
| Classification |
Stimulant |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
214.025753179 u |
| Formula |
C7H7ClN4O2 |
| InChI |
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) |
| InChIKey |
RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
214.612 g/mol |
| Nominal Mass |
214 u |
| Quality |
1000 |
| Retention Index |
1999 |
| SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=C(N1)Cl |
| SPLASH |
splash10-02vi-8950000000-6cbc888679dbc4db6199 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
8-Chloro-1,3-dimethyl-7H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_009862 |
