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N-(2-Bromobenzyl)-N-[(4-methylphenylsulfonyl]glycinate

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

N-(2-Bromobenzyl)-N-[(4-methylphenylsulfonyl]glycinate
SpectraBase Compound ID 8DlNDFQfaKv
InChI InChI=1S/C16H16BrNO4S/c1-12-6-8-14(9-7-12)23(21,22)18(11-16(19)20)10-13-4-2-3-5-15(13)17/h2-9H,10-11H2,1H3,(H,19,20)
InChIKey MWFMKSGDGDBCLH-UHFFFAOYSA-N
Mol Weight 398.27 g/mol
Molecular Formula C16H16BrNO4S
Exact Mass 396.998342 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KZbeWJK71Do
Name N-(2-Bromobenzyl)-N-[(4-methylphenylsulfonyl]glycinate
Comments Computed using HOSE algorithm
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Exact Mass 396.998342169 u
Formula C16H16BrNO4S
InChI InChI=1S/C16H16BrNO4S/c1-12-6-8-14(9-7-12)23(21,22)18(11-16(19)20)10-13-4-2-3-5-15(13)17/h2-9H,10-11H2,1H3,(H,19,20)
InChIKey MWFMKSGDGDBCLH-UHFFFAOYSA-N
Molecular Weight 398.271 g/mol
SMILES C(N(S(C1=CC=C(C=C1)C)(=O)=O)CC=1C(Br)=CC=CC1)C(=O)O