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9-Thiatribenzo[c,g,j]cycloundeca-3,7,10-triene-1,5-diyne

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

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

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FgrvJ7D1N8v
Name 9-Thiatribenzo[C,G,J]cycloundeca-3,7,10-triene-1,5-diyne
Comments Computed using SmartSpectra Model v1.42
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
Spectrum/Structure Validation Score (Vapor Phase IR) 0.913157