| SpectraBase Compound ID | FrH2iiUOZrT |
|---|---|
| InChI | InChI=1S/C12H6N2S/c13-6-9(7-14)5-10-8-15-12-4-2-1-3-11(10)12/h1-5,8H |
| InChIKey | NXJZSVMEPFBYPC-UHFFFAOYSA-N |
| Mol Weight | 210.25 g/mol |
| Molecular Formula | C12H6N2S |
| Exact Mass | 210.025169 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 99mQrcbf5T8 |
|---|---|
| Name | 2-(1-Benzothien-3-ylmethylene)malononitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.025169375 u |
| Formula | C12H6N2S |
| InChI | InChI=1S/C12H6N2S/c13-6-9(7-14)5-10-8-15-12-4-2-1-3-11(10)12/h1-5,8H |
| InChIKey | NXJZSVMEPFBYPC-UHFFFAOYSA-N |
| Molecular Weight | 210.254 g/mol |
| SMILES | C1=2SC=C(C2C=CC=C1)C=C(C#N)C#N |