![3-[(4-Nitrobenzyl)sulfanyl]propanoic acid, tms derivative](/api/spectrum/K0hIbrheePT/structure.png?h=300&w=458 "3-[(4-Nitrobenzyl)sulfanyl]propanoic acid, tms derivative")
| SpectraBase Compound ID | HeVVreleUca |
|---|---|
| InChI | InChI=1S/C13H19NO4SSi/c1-20(2,3)18-13(15)8-9-19-10-11-4-6-12(7-5-11)14(16)17/h4-7H,8-10H2,1-3H3 |
| InChIKey | KZZSUFBOZIRSFS-UHFFFAOYSA-N |
| Mol Weight | 313.44 g/mol |
| Molecular Formula | C13H19NO4SSi |
| Exact Mass | 313.080406 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K0hIbrheePT |
|---|---|
| Name | 3-[(4-Nitrobenzyl)sulfanyl]propanoic acid, tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 313.080405801 u |
| Formula | C13H19NO4SSi |
| InChI | InChI=1S/C13H19NO4SSi/c1-20(2,3)18-13(15)8-9-19-10-11-4-6-12(7-5-11)14(16)17/h4-7H,8-10H2,1-3H3 |
| InChIKey | KZZSUFBOZIRSFS-UHFFFAOYSA-N |
| Molecular Weight | 313.443 g/mol |
| SMILES | C(SCC1=CC=C(C=C1)N(=O)=O)CC(=O)O[Si](C)(C)C |