| SpectraBase Compound ID | FJKg9JjGEa6 |
|---|---|
| InChI | InChI=1S/C15H16N4O2S/c1-17-12-11(13(20)18(2)15(17)21)19(14(16-12)22-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 |
| InChIKey | PRHXRBCBGWLZPG-UHFFFAOYSA-N |
| Mol Weight | 316.38 g/mol |
| Molecular Formula | C15H16N4O2S |
| Exact Mass | 316.099397 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CCSoYO81Dhh |
|---|---|
| Name | 7-Benzyl-8-(methylthio)theophylline |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.099396943 u |
| Formula | C15H16N4O2S |
| InChI | InChI=1S/C15H16N4O2S/c1-17-12-11(13(20)18(2)15(17)21)19(14(16-12)22-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 |
| InChIKey | PRHXRBCBGWLZPG-UHFFFAOYSA-N |
| Molecular Weight | 316.379 g/mol |
| SMILES | C1(N(C(C2=C(N1C)N=C(N2CC1=CC=CC=C1)SC)=O)C)=O |