![9-Thiatribenzo[c,g,j]cycloundeca-3,7,10-triene-1,5-diyne](/api/spectrum/Am306k6tIZh/structure.png?h=300&w=458 "9-Thiatribenzo[c,g,j]cycloundeca-3,7,10-triene-1,5-diyne")
| SpectraBase Compound ID | AXQJB5LxBOy |
|---|---|
| InChI | InChI=1S/C22H12S/c1-2-8-18-14-16-20-10-4-6-12-22(20)23-21-11-5-3-9-19(21)15-13-17(18)7-1/h1-12H |
| InChIKey | ROIFRXMMGOFSIF-UHFFFAOYSA-N |
| Mol Weight | 308.4 g/mol |
| Molecular Formula | C22H12S |
| Exact Mass | 308.065972 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Am306k6tIZh |
|---|---|
| Name | 9-Thiatribenzo[C,G,J]cycloundeca-3,7,10-triene-1,5-diyne |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 308.065971560 u |
| Formula | C22H12S |
| InChI | InChI=1S/C22H12S/c1-2-8-18-14-16-20-10-4-6-12-22(20)23-21-11-5-3-9-19(21)15-13-17(18)7-1/h1-12H |
| InChIKey | ROIFRXMMGOFSIF-UHFFFAOYSA-N |
| SMILES | C=12SC3=C(C#CC4=CC=CC=C4C#CC2=CC=CC1)C=CC=C3 |