| SpectraBase Compound ID | DPp7wbsWHp3 |
|---|---|
| InChI | InChI=1S/C7H7BrN4O2.C2H7N/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-2-3/h1-2H3,(H,9,10);2-3H2,1H3 |
| InChIKey | MCMGCJPMYLYHQJ-UHFFFAOYSA-N |
| Mol Weight | 304.15 g/mol |
| Molecular Formula | C9H14BrN5O2 |
| Exact Mass | 303.033088 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EqsE0arAqEW |
|---|---|
| Name | 8-Bromotheophylline, compd. with ethylamine (1:1) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 303.033087709 u |
| Formula | C9H14BrN5O2 |
| InChI | InChI=1S/C7H7BrN4O2.C2H7N/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-2-3/h1-2H3,(H,9,10);2-3H2,1H3 |
| InChIKey | MCMGCJPMYLYHQJ-UHFFFAOYSA-N |
| Molecular Weight | 304.148 g/mol |
| SMILES | NCC.N1C=2C(N(C(N(C2N=C1Br)C)=O)C)=O |