| SpectraBase Compound ID | ABxtoIy3BAC |
|---|---|
| InChI | InChI=1S/C16H21NO6/c1-3-10-22-15(18)8-5-9-16(19)23-11-13-6-4-7-14(12(13)2)17(20)21/h4,6-7H,3,5,8-11H2,1-2H3 |
| InChIKey | GNFCRQJRHRWITA-UHFFFAOYSA-N |
| Mol Weight | 323.35 g/mol |
| Molecular Formula | C16H21NO6 |
| Exact Mass | 323.136887 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3NEJLgADjqk |
|---|---|
| Name | Glutaric acid, 2-methyl-3-nitrobenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.136887394 u |
| Formula | C16H21NO6 |
| InChI | InChI=1S/C16H21NO6/c1-3-10-22-15(18)8-5-9-16(19)23-11-13-6-4-7-14(12(13)2)17(20)21/h4,6-7H,3,5,8-11H2,1-2H3 |
| InChIKey | GNFCRQJRHRWITA-UHFFFAOYSA-N |
| Molecular Weight | 323.345 g/mol |
| SMILES | C(COC(=O)CCCC(OCC1=CC=CC(=C1C)N(=O)=O)=O)C |