| SpectraBase Spectrum ID |
Bi1PwlY12EE |
| Name |
8-Chlorotheophylline |
| CAS Registry Number |
85-18-7 |
| Classification |
Sedative |
| Copyright |
Copyright © 2023-2024 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 |
| SMILES |
CN1C(=O)c2[nH]c(Cl)nc2N(C)C1=O |
| SPLASH |
splash10-02vi-8940000000-5a1db3575efe5db9c66e |
| Sample Comments |
The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database. |
| Sample Preparation Procedure |
Detected: P G U |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_681 |
