| SpectraBase Compound ID | KH0SZYTgrMA |
|---|---|
| InChI | InChI=1S/C8H7BrN2O/c1-4-7(12)11-6(3)8(9)5(2)10-11/h1H,2-3H3 |
| InChIKey | CELYRCSFFIDGNT-UHFFFAOYSA-N |
| Mol Weight | 227.06 g/mol |
| Molecular Formula | C8H7BrN2O |
| Exact Mass | 225.974176 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gr4VUBrJXXN |
|---|---|
| Name | 4-Bromo-3,5-dimethyl-1-propynoylpyrazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 225.974175852 u |
| Formula | C8H7BrN2O |
| InChI | InChI=1S/C8H7BrN2O/c1-4-7(12)11-6(3)8(9)5(2)10-11/h1H,2-3H3 |
| InChIKey | CELYRCSFFIDGNT-UHFFFAOYSA-N |
| Molecular Weight | 227.061 g/mol |
| SMILES | C1(=NN(C(=C1Br)C)C(C#C)=O)C |