| SpectraBase Compound ID | 5yFH2cgEncf |
|---|---|
| InChI | InChI=1S/C17H21NO4/c1-4-5-6-16(11-13(2)3)22-17(19)12-14-7-9-15(10-8-14)18(20)21/h7-10,13,16H,4,11-12H2,1-3H3 |
| InChIKey | ASAYLLCDIXXUSW-UHFFFAOYSA-N |
| Mol Weight | 303.36 g/mol |
| Molecular Formula | C17H21NO4 |
| Exact Mass | 303.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BKVmL3MWCz2 |
|---|---|
| Name | Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 303.147058156 u |
| Formula | C17H21NO4 |
| InChI | InChI=1S/C17H21NO4/c1-4-5-6-16(11-13(2)3)22-17(19)12-14-7-9-15(10-8-14)18(20)21/h7-10,13,16H,4,11-12H2,1-3H3 |
| InChIKey | ASAYLLCDIXXUSW-UHFFFAOYSA-N |
| SMILES | C(OC(C#CCC)CC(C)C)(CC=1C=CC(=CC1)N(=O)=O)=O |