| SpectraBase Compound ID | 7oFTOtVeiU8 |
|---|---|
| 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 |
| 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 | LrHxCfqHlQU |
|---|---|
| Name | Theophylline |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| 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 |
| Molecular Weight | 180.167 g/mol |
| SMILES | [nH]1cnc2N(C(N(C(c12)=O)C)=O)C |
| SPLASH | splash10-001i-5900000000-10799198b29b948e473f |
| Source of Spectrum | QA-55-665-4 |
| Synonyms | 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Wiley ID | 1796369 |