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3-Methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione

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

3-Methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione
SpectraBase Compound ID 27tHgyFzWty
InChI InChI=1S/C13H8O3/c1-16-13-10(11(14)12(13)15)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKey VYGRGZSBTQUXQE-UHFFFAOYSA-N
Mol Weight 212.2 g/mol
Molecular Formula C13H8O3
Exact Mass 212.047344 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Au6S4098bN9
Name 3-Methoxy-4-(phenylethynyl)-3-cyclobutene-1,2-dione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 212.047344115 u
Formula C13H8O3
InChI InChI=1S/C13H8O3/c1-16-13-10(11(14)12(13)15)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKey VYGRGZSBTQUXQE-UHFFFAOYSA-N
Molecular Weight 212.204 g/mol
SMILES C1(=C(OC)C(C1=O)=O)C#CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932767