| SpectraBase Compound ID | Ce6ngynQecN |
|---|---|
| InChI | InChI=1S/C18H21NO4/c1-13(2)5-10-17(11-14(3)4)23-18(20)12-15-6-8-16(9-7-15)19(21)22/h6-9,14,17H,1,11-12H2,2-4H3 |
| InChIKey | WSVRONZAOIKFHC-UHFFFAOYSA-N |
| Mol Weight | 315.37 g/mol |
| Molecular Formula | C18H21NO4 |
| Exact Mass | 315.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L1Z1qeEwRRD |
|---|---|
| Name | Benzeneacetic acid, 4-nitro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 315.147058156 u |
| Formula | C18H21NO4 |
| InChI | InChI=1S/C18H21NO4/c1-13(2)5-10-17(11-14(3)4)23-18(20)12-15-6-8-16(9-7-15)19(21)22/h6-9,14,17H,1,11-12H2,2-4H3 |
| InChIKey | WSVRONZAOIKFHC-UHFFFAOYSA-N |
| SMILES | C(OC(CC(C)C)C#CC(C)=C)(CC=1C=CC(=CC1)N(=O)=O)=O |