| SpectraBase Compound ID | 4kf4OFzjqUl |
|---|---|
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Mol Weight | 180.17 g/mol |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.064726 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9RzclkgVYnA |
|---|---|
| Name | Theobromine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C7H8N4O2 |
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Molecular Weight | 180.167 g/mol |
| SMILES | N1C(c2[n](cnc2N(C1=O)C)C)=O |
| SPLASH | splash10-053r-9700000000-f8fd409c52ca3a58ab5f |
| Source of Spectrum | SWG-33-2070-0 |
| Synonyms | 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Wiley ID | 1809503 |