![8-[p-Ethoxybenzyl]theophylline](/api/spectrum/FLii30gKBnE/structure.png?h=300&w=458 "8-[p-Ethoxybenzyl]theophylline")
| SpectraBase Compound ID | 9sYJ0krtajq |
|---|---|
| InChI | InChI=1S/C16H18N4O3/c1-4-23-11-7-5-10(6-8-11)9-12-17-13-14(18-12)19(2)16(22)20(3)15(13)21/h5-8H,4,9H2,1-3H3,(H,17,18) |
| InChIKey | GUQUZRWUTZQTMP-UHFFFAOYSA-N |
| Mol Weight | 314.35 g/mol |
| Molecular Formula | C16H18N4O3 |
| Exact Mass | 314.13789 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FLii30gKBnE |
|---|---|
| Name | 8-[p-Ethoxybenzyl]theophylline |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.137890453 u |
| Formula | C16H18N4O3 |
| InChI | InChI=1S/C16H18N4O3/c1-4-23-11-7-5-10(6-8-11)9-12-17-13-14(18-12)19(2)16(22)20(3)15(13)21/h5-8H,4,9H2,1-3H3,(H,17,18) |
| InChIKey | GUQUZRWUTZQTMP-UHFFFAOYSA-N |
| Molecular Weight | 314.345 g/mol |
| SMILES | C1(N(C(C2=C(N1C)NC(=N2)CC1=CC=C(C=C1)OCC)=O)C)=O |