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3-Amino-1-(4-bromophenyl)-propan-1-one-trifluoromethylsulfonate

View entire compound with spectra: 2 NMR

3-Amino-1-(4-bromophenyl)-propan-1-one-trifluoromethylsulfonate
SpectraBase Compound ID DpPoGXcOfIa
InChI InChI=1S/C9H10BrNO.CHF3O3S/c10-8-3-1-7(2-4-8)9(12)5-6-11;2-1(3,4)8(5,6)7/h1-4H,5-6,11H2;(H,5,6,7)
InChIKey RMQUOQOFUGUFTF-UHFFFAOYSA-N
Mol Weight 378.16 g/mol
Molecular Formula C10H11BrF3NO4S
Exact Mass 376.954426 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HTPgCSGnFmH
Name 3-Amino-1-(4-bromophenyl)-propan-1-one-trifluoromethylsulfonate
Comments Computed using HOSE algorithm
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Exact Mass 376.954426497 u
Formula C10H11BrF3NO4S
InChI InChI=1S/C9H10BrNO.CHF3O3S/c10-8-3-1-7(2-4-8)9(12)5-6-11;2-1(3,4)8(5,6)7/h1-4H,5-6,11H2;(H,5,6,7)
InChIKey RMQUOQOFUGUFTF-UHFFFAOYSA-N
Molecular Weight 378.160 g/mol
SMILES C([NH3+])CC(=O)C1=CC=C(C=C1)Br.C(F)(F)(F)S(=O)(=O)[O-]