![2-[(o-Nitrophenyl)thio]acetoacetic acid, ethyl ester](/api/spectrum/6i9PPc3Sc7A/structure.png?h=300&w=458 "2-[(o-Nitrophenyl)thio]acetoacetic acid, ethyl ester")
| SpectraBase Compound ID | GkopGIOjInN |
|---|---|
| InChI | InChI=1S/C12H13NO5S/c1-3-18-12(15)11(8(2)14)19-10-7-5-4-6-9(10)13(16)17/h4-7,11H,3H2,1-2H3 |
| InChIKey | HXBHGDCPTIKIHI-UHFFFAOYSA-N |
| Mol Weight | 283.3 g/mol |
| Molecular Formula | C12H13NO5S |
| Exact Mass | 283.051444 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6i9PPc3Sc7A |
|---|---|
| Name | 2-[(o-Nitrophenyl)thio]acetoacetic acid, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 283.051443692 u |
| Formula | C12H13NO5S |
| InChI | InChI=1S/C12H13NO5S/c1-3-18-12(15)11(8(2)14)19-10-7-5-4-6-9(10)13(16)17/h4-7,11H,3H2,1-2H3 |
| InChIKey | HXBHGDCPTIKIHI-UHFFFAOYSA-N |
| Molecular Weight | 283.298 g/mol |
| SMILES | N(=O)(=O)C1=CC=CC=C1SC(C(OCC)=O)C(C)=O |