| SpectraBase Compound ID | 2NeVTMp97oI |
|---|---|
| InChI | InChI=1S/C11H9F3N2OS/c12-11(13,14)10(17)16-9-7(5-15)6-3-1-2-4-8(6)18-9/h1-4H2,(H,16,17) |
| InChIKey | KNFKXDQQCGJWBQ-UHFFFAOYSA-N |
| Mol Weight | 274.26 g/mol |
| Molecular Formula | C11H9F3N2OS |
| Exact Mass | 274.038769 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AC5qQ2rMi1t |
|---|---|
| Name | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,2,2-trifluoroacetamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 274.038768580 u |
| Formula | C11H9F3N2OS |
| InChI | InChI=1S/C11H9F3N2OS/c12-11(13,14)10(17)16-9-7(5-15)6-3-1-2-4-8(6)18-9/h1-4H2,(H,16,17) |
| InChIKey | KNFKXDQQCGJWBQ-UHFFFAOYSA-N |
| Molecular Weight | 274.261 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C#N)C(C(F)(F)F)=O |