| SpectraBase Compound ID | 8kKo3WRc13a |
|---|---|
| InChI | InChI=1S/C11H8BrN3O2S/c12-7-1-2-8-9(3-7)17-5-6(10(8)16)4-14-15-11(13)18/h1-5H,(H3,13,15,18)/b14-4+ |
| InChIKey | CALQRYXLEKULSN-LNKIKWGQSA-N |
| Mol Weight | 326.17 g/mol |
| Molecular Formula | C11H8BrN3O2S |
| Exact Mass | 324.952061 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3mazMC9E8mA |
|---|---|
| Name | 4H-Chromone, 7-bromo-3-formyl-, 3-thiosemicarbazone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.952060682 u |
| Formula | C11H8BrN3O2S |
| InChI | InChI=1S/C11H8BrN3O2S/c12-7-1-2-8-9(3-7)17-5-6(10(8)16)4-14-15-11(13)18/h1-5H,(H3,13,15,18)/b14-4+ |
| InChIKey | CALQRYXLEKULSN-LNKIKWGQSA-N |
| Molecular Weight | 326.168 g/mol |
| SMILES | C1=C2C(=CC(=C1)Br)OC=C(C2=O)\C=N\NC(N)=S |