| SpectraBase Compound ID | 6CmP2oV7r3X |
|---|---|
| InChI | InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3 |
| InChIKey | GJYUDKCCGFCEBA-UHFFFAOYSA-N |
| Mol Weight | 245.3 g/mol |
| Molecular Formula | C12H11N3OS |
| Exact Mass | 245.062283 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AcXHzlYohj0 |
|---|---|
| Name | 2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl isothiocyanate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 245.062283159 u |
| Formula | C12H11N3OS |
| InChI | InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3 |
| InChIKey | GJYUDKCCGFCEBA-UHFFFAOYSA-N |
| Molecular Weight | 245.300 g/mol |
| SMILES | C=1(N(N(C2=CC=CC=C2)C(C1N=C=S)=O)C)C |