| SpectraBase Compound ID | DV3yZPsDD2o |
|---|---|
| InChI | InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 |
| InChIKey | QGDOQULISIQFHQ-UHFFFAOYSA-N |
| Mol Weight | 224.22 g/mol |
| Molecular Formula | C9H12N4O3 |
| Exact Mass | 224.09094 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CsliIrh4MUE |
|---|---|
| Name | Theacrine |
| Catalog Number | 26855 |
| CAS Registry Number | 2309-49-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C9H12N4O3 |
| InChI | InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 |
| InChIKey | QGDOQULISIQFHQ-UHFFFAOYSA-N |
| Molecular Weight | 224.220 g/mol |
| SMILES | C1(N(C(C2=C(N1C)N(C(N2C)=O)C)=O)C)=O |
| SPLASH | splash10-00yi-9340000000-39d94c6898878b680ae0 |
| Source of Spectrum | CAY-2023-376-0 |
| Wiley ID | 1888342 |