| SpectraBase Compound ID | 9AzfZqqUM75 |
|---|---|
| InChI | InChI=1S/C13H15NO4/c1-2-3-4-12(15)9-13(16)10-5-7-11(8-6-10)14(17)18/h3-8,13,16H,2,9H2,1H3/b4-3+/t13-/m1/s1 |
| InChIKey | DCEPMSUNCHKSMQ-ITDFMYJTSA-N |
| Mol Weight | 249.27 g/mol |
| Molecular Formula | C13H15NO4 |
| Exact Mass | 249.100108 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3NJUJFA3FiU |
|---|---|
| Name | (1R,4E)-1-(4-Nitrophenyl)-1-hydroxyhept-4-en-3-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 249.100107963 u |
| Formula | C13H15NO4 |
| InChI | InChI=1S/C13H15NO4/c1-2-3-4-12(15)9-13(16)10-5-7-11(8-6-10)14(17)18/h3-8,13,16H,2,9H2,1H3/b4-3+/t13-/m1/s1 |
| InChIKey | DCEPMSUNCHKSMQ-ITDFMYJTSA-N |
| Molecular Weight | 249.266 g/mol |
| SMILES | C1(N(=O)=O)=CC=C([C@@](CC(\C=C\CC)=O)(O)[H])C=C1 |