![Benzene, [2-nitro-1-(4-pentenylthio)ethyl]-](/api/spectrum/FXI1lW85Ce2/structure.png?h=300&w=458 "Benzene, [2-nitro-1-(4-pentenylthio)ethyl]-")
| SpectraBase Compound ID | AcuFgjcEU8h |
|---|---|
| InChI | InChI=1S/C13H17NO2S/c1-2-3-7-10-17-13(11-14(15)16)12-8-5-4-6-9-12/h2,4-6,8-9,13H,1,3,7,10-11H2 |
| InChIKey | GFGAVSHAJLEIIJ-UHFFFAOYSA-N |
| Mol Weight | 251.34 g/mol |
| Molecular Formula | C13H17NO2S |
| Exact Mass | 251.098 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FXI1lW85Ce2 |
|---|---|
| Name | Benzene, [2-nitro-1-(4-pentenylthio)ethyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.097999963 u |
| Formula | C13H17NO2S |
| InChI | InChI=1S/C13H17NO2S/c1-2-3-7-10-17-13(11-14(15)16)12-8-5-4-6-9-12/h2,4-6,8-9,13H,1,3,7,10-11H2 |
| InChIKey | GFGAVSHAJLEIIJ-UHFFFAOYSA-N |
| Molecular Weight | 251.344 g/mol |
| SMILES | C1=C(C=CC=C1)C(CN(=O)=O)SCCCC=C |