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[5-bromo-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenoxy]acetonitrile
SpectraBase Compound ID mPTAxkynqr
InChI InChI=1S/C22H20BrNO5/c1-27-18-10-12(13(23)11-19(18)28-9-8-24)20-21-14(25)4-2-6-16(21)29-17-7-3-5-15(26)22(17)20/h10-11,20H,2-7,9H2,1H3
InChIKey IFFQPFCKILLJJK-UHFFFAOYSA-N
Mol Weight 458.31 g/mol
Molecular Formula C22H20BrNO5
Exact Mass 457.052486 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID DHTF9IdjnJT
Name [5-bromo-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenoxy]acetonitrile
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C22H20BrNO5/c1-27-18-10-12(13(23)11-19(18)28-9-8-24)20-21-14(25)4-2-6-16(21)29-17-7-3-5-15(26)22(17)20/h10-11,20H,2-7,9H2,1H3
InChIKey IFFQPFCKILLJJK-UHFFFAOYSA-N
NMR Offset 15.328
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UZI_26187_4874
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: UZI/9328365; Labnumber: BMA-04\027544; UZI_ID: UZI-004876
Temperature 318 °C