| SpectraBase Compound ID | BrOidyeNAAn |
|---|---|
| InChI | InChI=1S/C14H13BrN4S/c1-10-7-12(15)4-5-13(10)18-14(20)19-17-9-11-3-2-6-16-8-11/h2-9H,1H3,(H2,18,19,20)/b17-9+ |
| InChIKey | MBBSJGVAMZMODB-RQZCQDPDSA-N |
| Mol Weight | 349.25 g/mol |
| Molecular Formula | C14H13BrN4S |
| Exact Mass | 348.004431 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6jVZpB2UIAH |
|---|---|
| Name | Nicotinaldehyde, 4-(4-bromo-o-tolyl)-3-thiosemicarbazide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.004430609 u |
| Formula | C14H13BrN4S |
| InChI | InChI=1S/C14H13BrN4S/c1-10-7-12(15)4-5-13(10)18-14(20)19-17-9-11-3-2-6-16-8-11/h2-9H,1H3,(H2,18,19,20)/b17-9+ |
| InChIKey | MBBSJGVAMZMODB-RQZCQDPDSA-N |
| Molecular Weight | 349.250 g/mol |
| SMILES | N(\N=C\C1=CN=CC=C1)C(NC=1C(=CC(=CC1)Br)C)=S |