| 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 |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | CGIf5M4Vigv |
|---|---|
| Name | Theophylline |
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Catalog Number | 261408 |
| Copyright | Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 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 |
| Observed nucleus | 13C |
| Solvent | D2O & DCl |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Wiley ID | SIAL_13CNMR_013458 |