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2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}benzoic acid

View entire compound with spectra: 2 NMR

2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}benzoic acid
SpectraBase Compound ID Ek69fmjgaX5
InChI InChI=1S/C17H15NO5S/c19-16(10-24-15-4-2-1-3-12(15)17(20)21)18-11-5-6-13-14(9-11)23-8-7-22-13/h1-6,9H,7-8,10H2,(H,18,19)(H,20,21)
InChIKey RJKKDMAGIOUVMC-UHFFFAOYSA-N
Mol Weight 345.37 g/mol
Molecular Formula C17H15NO5S
Exact Mass 345.067094 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2vESioz9HnG
Name 2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}benzoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 345.067093756 u
Formula C17H15NO5S
InChI InChI=1S/C17H15NO5S/c19-16(10-24-15-4-2-1-3-12(15)17(20)21)18-11-5-6-13-14(9-11)23-8-7-22-13/h1-6,9H,7-8,10H2,(H,18,19)(H,20,21)
InChIKey RJKKDMAGIOUVMC-UHFFFAOYSA-N
SMILES OC(C=1C(SCC(NC=2C=C3OCCOC3=CC2)=O)=CC=CC1)=O