| SpectraBase Compound ID | FQgn8NXKkAp |
|---|---|
| InChI | InChI=1S/C12H18N4O2/c1-4-5-6-7-16-8-13-10-9(16)11(17)15(3)12(18)14(10)2/h8H,4-7H2,1-3H3 |
| InChIKey | HCUCUKHEABBVBB-UHFFFAOYSA-N |
| Mol Weight | 250.3 g/mol |
| Molecular Formula | C12H18N4O2 |
| Exact Mass | 250.142976 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1cVyAvUpjAG |
|---|---|
| Name | Theophylline,7-pentyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 250.142975834 u |
| Formula | C12H18N4O2 |
| InChI | InChI=1S/C12H18N4O2/c1-4-5-6-7-16-8-13-10-9(16)11(17)15(3)12(18)14(10)2/h8H,4-7H2,1-3H3 |
| InChIKey | HCUCUKHEABBVBB-UHFFFAOYSA-N |
| Molecular Weight | 250.302 g/mol |
| SMILES | C1(=O)N(C)C(N(C)C2=C1N(CCCCC)C=N2)=O |