| SpectraBase Compound ID | JivAFvfOpvH |
|---|---|
| InChI | InChI=1S/C16H20ClNO6/c1-2-23-15(19)6-4-3-5-7-16(20)24-11-12-10-13(17)8-9-14(12)18(21)22/h8-10H,2-7,11H2,1H3 |
| InChIKey | NVQQMSDALOVDEQ-UHFFFAOYSA-N |
| Mol Weight | 357.79 g/mol |
| Molecular Formula | C16H20ClNO6 |
| Exact Mass | 357.097915 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7FbR2hod9Mx |
|---|---|
| Name | Pimelic acid, 5-chloro-2-nitrobenzyl ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 357.097915062 u |
| Formula | C16H20ClNO6 |
| InChI | InChI=1S/C16H20ClNO6/c1-2-23-15(19)6-4-3-5-7-16(20)24-11-12-10-13(17)8-9-14(12)18(21)22/h8-10H,2-7,11H2,1H3 |
| InChIKey | NVQQMSDALOVDEQ-UHFFFAOYSA-N |
| Molecular Weight | 357.790 g/mol |
| SMILES | C(OCC=1C=C(C=CC1N(=O)=O)Cl)(=O)CCCCCC(OCC)=O |