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Bithiophthalide

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

Bithiophthalide
SpectraBase Compound ID D3iRrP5XYrd
InChI InChI=1S/C16H8O2S2/c17-15-11-7-3-1-5-9(11)13(19-15)14-10-6-2-4-8-12(10)16(18)20-14/h1-8H/b14-13+
InChIKey LQARFQYQEKHFPO-BUHFOSPRSA-N
Mol Weight 296.36 g/mol
Molecular Formula C16H8O2S2
Exact Mass 295.996572 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GWwLtdoKYQm
Name Bithiophthalide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 295.996571844 u
Formula C16H8O2S2
InChI InChI=1S/C16H8O2S2/c17-15-11-7-3-1-5-9(11)13(19-15)14-10-6-2-4-8-12(10)16(18)20-14/h1-8H/b14-13+
InChIKey LQARFQYQEKHFPO-BUHFOSPRSA-N
Molecular Weight 296.358 g/mol
SMILES C1=2C(S\C(C2C=CC=C1)=C\1SC(C2=CC=CC=C12)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.879027