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Methyl 3'-benzoyl[2]staffane-3-carboxylate

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

Methyl 3'-benzoyl[2]staffane-3-carboxylate
SpectraBase Compound ID BFoIRrbRYRU
InChI InChI=1S/C19H20O3/c1-22-15(21)17-10-19(11-17,12-17)18-7-16(8-18,9-18)14(20)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKey LQNOHCJELGVCDD-UHFFFAOYSA-N
Mol Weight 296.37 g/mol
Molecular Formula C19H20O3
Exact Mass 296.141245 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H2gnnPeW78D
Name Methyl 3'-benzoyl[2]staffane-3-carboxylate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 296.141244501 u
Formula C19H20O3
InChI InChI=1S/C19H20O3/c1-22-15(21)17-10-19(11-17,12-17)18-7-16(8-18,9-18)14(20)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKey LQNOHCJELGVCDD-UHFFFAOYSA-N
Molecular Weight 296.366 g/mol
SMILES C12(C34CC(C4)(C(=O)C4=CC=CC=C4)C3)CC(C2)(C(=O)OC)C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.855738