| SpectraBase Compound ID | 12IHB0LWBAY |
|---|---|
| InChI | InChI=1S/C16H21NO6/c1-2-12-22-15(18)6-4-3-5-7-16(19)23-14-10-8-13(9-11-14)17(20)21/h8-11H,2-7,12H2,1H3 |
| InChIKey | ZMCPKCWTQFESJP-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 | 9BjfVrlqcXm |
|---|---|
| Name | Pimelic acid, propyl 4-nitrophenyl 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/c1-2-12-22-15(18)6-4-3-5-7-16(19)23-14-10-8-13(9-11-14)17(20)21/h8-11H,2-7,12H2,1H3 |
| InChIKey | ZMCPKCWTQFESJP-UHFFFAOYSA-N |
| Molecular Weight | 323.345 g/mol |
| SMILES | C1(=CC=C(OC(=O)CCCCCC(OCCC)=O)C=C1)N(=O)=O |