| SpectraBase Compound ID | AwNDROXg3XD |
|---|---|
| InChI | InChI=1S/C22H31NO4/c1-2-3-10-17-26-21(24)11-8-6-4-5-7-9-12-22(25)27-20-15-13-19(18-23)14-16-20/h13-16H,2-12,17H2,1H3 |
| InChIKey | UXEAQFPKSNATEX-UHFFFAOYSA-N |
| Mol Weight | 373.49 g/mol |
| Molecular Formula | C22H31NO4 |
| Exact Mass | 373.225308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cdqek28e8k4 |
|---|---|
| Name | Sebacic acid, 4-cyanophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 373.225308478 u |
| Formula | C22H31NO4 |
| InChI | InChI=1S/C22H31NO4/c1-2-3-10-17-26-21(24)11-8-6-4-5-7-9-12-22(25)27-20-15-13-19(18-23)14-16-20/h13-16H,2-12,17H2,1H3 |
| InChIKey | UXEAQFPKSNATEX-UHFFFAOYSA-N |
| Molecular Weight | 373.493 g/mol |
| SMILES | C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCCCCC)=O |