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2-Bromo-benzoic acid (6-methoxy-benzothiazol-2-ylcarbamoyl)-methyl ester

View entire compound with spectra: 2 NMR, and 1 MS (GC)

2-Bromo-benzoic acid (6-methoxy-benzothiazol-2-ylcarbamoyl)-methyl ester
SpectraBase Compound ID AP0BLjXn01x
InChI InChI=1S/C17H13BrN2O4S/c1-23-10-6-7-13-14(8-10)25-17(19-13)20-15(21)9-24-16(22)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20,21)
InChIKey FWDSJGDPRAXLAN-UHFFFAOYSA-N
Mol Weight 421.27 g/mol
Molecular Formula C17H13BrN2O4S
Exact Mass 419.977941 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EzZrv2Au9bC
Name 2-Bromo-benzoic acid (6-methoxy-benzothiazol-2-ylcarbamoyl)-methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 419.977941077 u
Formula C17H13BrN2O4S
InChI InChI=1S/C17H13BrN2O4S/c1-23-10-6-7-13-14(8-10)25-17(19-13)20-15(21)9-24-16(22)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20,21)
InChIKey FWDSJGDPRAXLAN-UHFFFAOYSA-N
Molecular Weight 421.265 g/mol
SMILES C1(=NC2=CC=C(OC)C=C2S1)NC(=O)COC(C1=CC=CC=C1Br)=O