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N-(4-bromophenyl)-2-[(3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]acetamide
SpectraBase Compound ID A52Fsin6z04
InChI InChI=1S/C18H16BrN3O2S/c1-2-22-17(24)14-5-3-4-6-15(14)21-18(22)25-11-16(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKey XSCLSHCIRIXUGQ-UHFFFAOYSA-N
Mol Weight 418.31 g/mol
Molecular Formula C18H16BrN3O2S
Exact Mass 417.014661 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1DQL1d3AnaP
Name N-(4-Bromophenyl)-2-[(3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]acetamide
Comments Computed using HOSE algorithm
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Exact Mass 417.014660939 u
Formula C18H16BrN3O2S
InChI InChI=1S/C18H16BrN3O2S/c1-2-22-17(24)14-5-3-4-6-15(14)21-18(22)25-11-16(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKey XSCLSHCIRIXUGQ-UHFFFAOYSA-N
Molecular Weight 418.309 g/mol
SMILES N(C(CSC=1N(C(C2=C(C=CC=C2)N1)=O)CC)=O)C=1C=CC(=CC1)Br