| SpectraBase Compound ID | 8DE4yY0VC2d |
|---|---|
| InChI | InChI=1S/C12H15N3O2S/c1-8-2-4-9(5-3-8)10(6-7-11(16)17)14-15-12(13)18/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,18)/b14-10+ |
| InChIKey | KJLFIWDLAKDVSM-GXDHUFHOSA-N |
| Mol Weight | 265.33 g/mol |
| Molecular Formula | C12H15N3O2S |
| Exact Mass | 265.088498 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KqUU5xPorpc |
|---|---|
| Name | Butanoic acid, 4-(4-methylphenyl)-4-oxo-, thiosemicarbazone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 265.088497907 u |
| Formula | C12H15N3O2S |
| InChI | InChI=1S/C12H15N3O2S/c1-8-2-4-9(5-3-8)10(6-7-11(16)17)14-15-12(13)18/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,18)/b14-10+ |
| InChIKey | KJLFIWDLAKDVSM-GXDHUFHOSA-N |
| Molecular Weight | 265.331 g/mol |
| SMILES | CC1=CC=C(C=C1)\C(CCC(O)=O)=N\NC(=S)N |