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Acetic acid (4-ketothiochroman-3-yl) ester

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

Acetic acid (4-ketothiochroman-3-yl) ester
SpectraBase Compound ID CMCBg9A3shS
InChI InChI=1S/C11H10O3S/c1-7(12)14-9-6-15-10-5-3-2-4-8(10)11(9)13/h2-5,9H,6H2,1H3
InChIKey QYHJSBVOQFTRQR-UHFFFAOYSA-N
Mol Weight 222.26 g/mol
Molecular Formula C11H10O3S
Exact Mass 222.035065 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Fz44YVfljTr
Name Acetic acid (4-ketothiochroman-3-yl) ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.035065353 u
Formula C11H10O3S
InChI InChI=1S/C11H10O3S/c1-7(12)14-9-6-15-10-5-3-2-4-8(10)11(9)13/h2-5,9H,6H2,1H3
InChIKey QYHJSBVOQFTRQR-UHFFFAOYSA-N
Molecular Weight 222.258 g/mol
SMILES C(=O)(OC1CSC=2C=CC=CC2C1=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.936141