| SpectraBase Compound ID | 68tqNcLNi7C |
|---|---|
| InChI | InChI=1S/C9H12N4O2/c1-4-13-7-6(11(2)5-10-7)8(14)12(3)9(13)15/h5H,4H2,1-3H3 |
| InChIKey | KHZSLIYYSMHPLX-UHFFFAOYSA-N |
| Mol Weight | 208.22 g/mol |
| Molecular Formula | C9H12N4O2 |
| Exact Mass | 208.096026 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5qOFfRJzYBh |
|---|---|
| Name | Theobromine ethyl |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.096025640 u |
| Formula | C9H12N4O2 |
| InChI | InChI=1S/C9H12N4O2/c1-4-13-7-6(11(2)5-10-7)8(14)12(3)9(13)15/h5H,4H2,1-3H3 |
| InChIKey | KHZSLIYYSMHPLX-UHFFFAOYSA-N |
| Molecular Weight | 208.221 g/mol |
| SMILES | CN1C(=O)C2=C(N(C1=O)CC)N=CN2C |