| SpectraBase Spectrum ID |
GDmrKstnCPA |
| Name |
Theophylline @ |
| CAS Registry Number |
58-55-9 |
| Classification |
Bronchodilator |
| Copyright |
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
180.064725512 u |
| Formula |
C7H8N4O2 |
| InChI |
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChIKey |
ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
180.167 g/mol |
| SMILES |
C1(N(C(c2c(N1C)nc[nH]2)=O)C)=O |
| SPLASH |
splash10-00ls-9500000000-056814e9fff6993aa6ed |
| 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+UHYAC |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Synonyms |
Caffeine-M (7-nor-) |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_990 |
