| 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 | Cl56OeybPN1 |
|---|---|
| Name | THEOBROMINE |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. 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 |
| Instrument Name | GC |
| Molecular Weight | 180.167 g/mol |
| SMILES | N1C(N(c2c(C1=O)[n](cn2)C)C)=O |
| SPLASH | splash10-0a5c-9300000000-2dab2c8b17bd321ac569 |
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |