| SpectraBase Compound ID | 40N6yqdmLRV |
|---|---|
| InChI | InChI=1S/C17H21NO6/c1-3-4-5-8-13(2)23-16(19)11-12-17(20)24-15-10-7-6-9-14(15)18(21)22/h6-7,9-13H,3-5,8H2,1-2H3/b12-11+ |
| InChIKey | PNESYOKPZPCUDC-VAWYXSNFSA-N |
| Mol Weight | 335.36 g/mol |
| Molecular Formula | C17H21NO6 |
| Exact Mass | 335.136887 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KWjAhr7EhEb |
|---|---|
| Name | Fumaric acid, 2-nitrophenyl hept-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 335.136887394 u |
| Formula | C17H21NO6 |
| InChI | InChI=1S/C17H21NO6/c1-3-4-5-8-13(2)23-16(19)11-12-17(20)24-15-10-7-6-9-14(15)18(21)22/h6-7,9-13H,3-5,8H2,1-2H3/b12-11+ |
| InChIKey | PNESYOKPZPCUDC-VAWYXSNFSA-N |
| Molecular Weight | 335.356 g/mol |
| SMILES | C(\C=C\C(OC(C)CCCCC)=O)(OC1=C(C=CC=C1)N(=O)=O)=O |