| SpectraBase Compound ID | 6LNEkLbVA0X |
|---|---|
| InChI | InChI=1S/C16H19NO6/c1-12(2)5-4-10-22-15(18)8-9-16(19)23-14-7-3-6-13(11-14)17(20)21/h3,6-9,11-12H,4-5,10H2,1-2H3/b9-8+ |
| InChIKey | HIXNGXHMSBGFIT-CMDGGOBGSA-N |
| Mol Weight | 321.33 g/mol |
| Molecular Formula | C16H19NO6 |
| Exact Mass | 321.121237 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B1R4cwGGmpI |
|---|---|
| Name | Fumaric acid, isohexyl 3-nitrophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 321.121237330 u |
| Formula | C16H19NO6 |
| InChI | InChI=1S/C16H19NO6/c1-12(2)5-4-10-22-15(18)8-9-16(19)23-14-7-3-6-13(11-14)17(20)21/h3,6-9,11-12H,4-5,10H2,1-2H3/b9-8+ |
| InChIKey | HIXNGXHMSBGFIT-CMDGGOBGSA-N |
| Molecular Weight | 321.329 g/mol |
| SMILES | C1=CC=C(OC(\C=C\C(OCCCC(C)C)=O)=O)C=C1N(=O)=O |