| SpectraBase Compound ID | IySLubtYHX9 |
|---|---|
| InChI | InChI=1S/C13H17N3O6/c1-4-8(2)12(13(17)22-3)14-10-6-5-9(15(18)19)7-11(10)16(20)21/h5-8,12,14H,4H2,1-3H3 |
| InChIKey | SXBTWSRFUBSZJX-UHFFFAOYSA-N |
| Mol Weight | 311.29 g/mol |
| Molecular Formula | C13H17N3O6 |
| Exact Mass | 311.111735 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2dc6CXWSecF |
|---|---|
| Name | 2,4-Dinitrophenyl-L-isoleucine methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 311.111735273 u |
| Formula | C13H17N3O6 |
| InChI | InChI=1S/C13H17N3O6/c1-4-8(2)12(13(17)22-3)14-10-6-5-9(15(18)19)7-11(10)16(20)21/h5-8,12,14H,4H2,1-3H3 |
| InChIKey | SXBTWSRFUBSZJX-UHFFFAOYSA-N |
| Molecular Weight | 311.294 g/mol |
| SMILES | C1(=C(C=C(C=C1)N(=O)=O)N(=O)=O)NC(C(OC)=O)C(CC)C |