| SpectraBase Compound ID | 1ZSD99fNU4e |
|---|---|
| InChI | InChI=1S/C13H14N2O8/c1-3-22-12(16)6-8(2)23-13(17)10-5-4-9(14(18)19)7-11(10)15(20)21/h4-5,7-8H,3,6H2,1-2H3 |
| InChIKey | WGKBFLVEYICCTB-UHFFFAOYSA-N |
| Mol Weight | 326.26 g/mol |
| Molecular Formula | C13H14N2O8 |
| Exact Mass | 326.075015 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Bjt2AcL4EC |
|---|---|
| Name | 2,4-Dinitrobenzoic acid, 2-ethoxycarbonyl-1-methylethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.075015411 u |
| Formula | C13H14N2O8 |
| InChI | InChI=1S/C13H14N2O8/c1-3-22-12(16)6-8(2)23-13(17)10-5-4-9(14(18)19)7-11(10)15(20)21/h4-5,7-8H,3,6H2,1-2H3 |
| InChIKey | WGKBFLVEYICCTB-UHFFFAOYSA-N |
| Molecular Weight | 326.261 g/mol |
| SMILES | C(=O)(C1=CC=C(C=C1N(=O)=O)N(=O)=O)OC(C)CC(=O)OCC |