| SpectraBase Compound ID | ER64Q8ACENO |
|---|---|
| InChI | InChI=1S/C12H13NOS/c1-9(10-4-2-6-13-10)8-11(14)12-5-3-7-15-12/h2-7,9,13H,8H2,1H3/t9-/m1/s1 |
| InChIKey | DLGAXOJNGIYJKQ-SECBINFHSA-N |
| Mol Weight | 219.3 g/mol |
| Molecular Formula | C12H13NOS |
| Exact Mass | 219.071785 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2TbJhjFKaOT |
|---|---|
| Name | (R)-(-)-3-(1H-pyrrol-2-yl)-1-(thiophen-2-yl)butan-1-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.071785216 u |
| Formula | C12H13NOS |
| InChI | InChI=1S/C12H13NOS/c1-9(10-4-2-6-13-10)8-11(14)12-5-3-7-15-12/h2-7,9,13H,8H2,1H3/t9-/m1/s1 |
| InChIKey | DLGAXOJNGIYJKQ-SECBINFHSA-N |
| Molecular Weight | 219.302 g/mol |
| SMILES | C=1(SC=CC1)C(=O)C[C@](C=1NC=CC1)(C)[H] |