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2-[(2-Anilino-2-keto-ethyl)-brosyl-amino]acetic acid

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

2-[(2-Anilino-2-keto-ethyl)-brosyl-amino]acetic acid
SpectraBase Compound ID c1SRGbjkNe
InChI InChI=1S/C16H15BrN2O5S/c17-12-6-8-14(9-7-12)25(23,24)19(11-16(21)22)10-15(20)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,20)(H,21,22)
InChIKey KVGKTGJILDASKT-UHFFFAOYSA-N
Mol Weight 427.27 g/mol
Molecular Formula C16H15BrN2O5S
Exact Mass 425.988506 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EssDJMQGXZC
Name 2-[(2-Anilino-2-keto-ethyl)-brosyl-amino]acetic acid
Comments Computed using HOSE algorithm
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Exact Mass 425.988505760 u
Formula C16H15BrN2O5S
InChI InChI=1S/C16H15BrN2O5S/c17-12-6-8-14(9-7-12)25(23,24)19(11-16(21)22)10-15(20)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,20)(H,21,22)
InChIKey KVGKTGJILDASKT-UHFFFAOYSA-N
Molecular Weight 427.269 g/mol
SMILES C1=CC=C(NC(CN(S(C=2C=CC(=CC2)Br)(=O)=O)CC(=O)O)=O)C=C1