| SpectraBase Compound ID | 4ExgbnVZvAx |
|---|---|
| InChI | InChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,7H,5H2 |
| InChIKey | XNVZTDUUDWCXSE-UHFFFAOYSA-N |
| Mol Weight | 218.64 g/mol |
| Molecular Formula | C11H7ClN2O |
| Exact Mass | 218.024691 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7YV4wROgQh4 |
|---|---|
| Name | 5-Cyanomethyl-3-(4'-chlorophenyl)isoxazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.024690552 u |
| Formula | C11H7ClN2O |
| InChI | InChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,7H,5H2 |
| InChIKey | XNVZTDUUDWCXSE-UHFFFAOYSA-N |
| Molecular Weight | 218.643 g/mol |
| SMILES | C1(=NOC(=C1)CC#N)C=1C=CC(=CC1)Cl |