| SpectraBase Spectrum ID |
1ILuAj2mHY |
| Name |
Caffeine-M (HO-) ME |
| CAS Registry Number |
569-34-6 |
| Classification |
Stimulant |
| Comments |
Structure comment: Wiggly bond = unknown position of substituent |
| Copyright |
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
224.090940259 u |
| Formula |
C9H12N4O3 |
| InChI |
InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 |
| InChIKey |
ATPSJRIIRXKPER-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
224.220 g/mol |
| SMILES |
c12c(C(=O)N(C(N2C)=O)C)[n](C)c(n1)OC |
| SPLASH |
splash10-05gi-8490000000-99fce96a5cac34b419b7 |
| 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: UME |
| 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_5044 |
