| SpectraBase Compound ID | 8DEE9AztsSY |
|---|---|
| InChI | InChI=1S/C14H13NO6S/c16-12-10(8-9-4-5-11(22-9)15(18)19)13(17)21-14(20-12)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2 |
| InChIKey | NHLBNSALEQVPPQ-UHFFFAOYSA-N |
| Mol Weight | 323.32 g/mol |
| Molecular Formula | C14H13NO6S |
| Exact Mass | 323.046358 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6rW7HNFyu8j |
|---|---|
| Name | (5-Nitro-2-thenylidene)malonic acid, cyclic cyclohexylidene ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.046358311 u |
| Formula | C14H13NO6S |
| InChI | InChI=1S/C14H13NO6S/c16-12-10(8-9-4-5-11(22-9)15(18)19)13(17)21-14(20-12)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2 |
| InChIKey | NHLBNSALEQVPPQ-UHFFFAOYSA-N |
| SMILES | N(=O)(=O)C=1SC(=CC1)C=C1C(OC2(CCCCC2)OC1=O)=O |