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(2E)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]-2-propenoic acid

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(2E)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]-2-propenoic acid
SpectraBase Compound ID AZxfGfrQaKV
InChI InChI=1S/C17H12BrNO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+
InChIKey KARCWJIHYZRGEU-NTUHNPAUSA-N
Mol Weight 390.19 g/mol
Molecular Formula C17H12BrNO5
Exact Mass 388.989885 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1YpFMX7TTAq
Name (2E)-3-(1,3-Benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]-2-propenoic acid
Comments Computed using HOSE algorithm
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Exact Mass 388.989885485 u
Formula C17H12BrNO5
InChI InChI=1S/C17H12BrNO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+
InChIKey KARCWJIHYZRGEU-NTUHNPAUSA-N
Molecular Weight 390.189 g/mol
SMILES N(\C(C(=O)O)=C\C1=CC=2OCOC2C=C1)C(C1=C(Br)C=CC=C1)=O