| SpectraBase Compound ID | 3MT3ycTHXjn |
|---|---|
| InChI | InChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10- |
| InChIKey | AQCHDONPPMMUFP-GDNBJRDFSA-N |
| Mol Weight | 252.33 g/mol |
| Molecular Formula | C16H12OS |
| Exact Mass | 252.060886 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IXGj5ZMnB8o |
|---|---|
| Name | (2Z)-2-(4-Methylbenzylidene)-1-benzothiophen-3(2H)-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 252.060886179 u |
| Formula | C16H12OS |
| InChI | InChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10- |
| InChIKey | AQCHDONPPMMUFP-GDNBJRDFSA-N |
| Molecular Weight | 252.331 g/mol |
| SMILES | C=12S\C(C(C1C=CC=C2)=O)=C\C=1C=CC(=CC1)C |