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Thioacetic acid S-((1R,2S)-2-benzyloxycarbonylamino-cyclohexyl) ester

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

Thioacetic acid S-((1R,2S)-2-benzyloxycarbonylamino-cyclohexyl) ester
SpectraBase Compound ID 6HJsUcY2iyt
InChI InChI=1S/C16H21NO3S/c1-12(18)21-15-10-6-5-9-14(15)17-16(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,17,19)/t14-,15+/m0/s1
InChIKey BPNLZGQEAYUPKJ-LSDHHAIUSA-N
Mol Weight 307.41 g/mol
Molecular Formula C16H21NO3S
Exact Mass 307.124215 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 44ovKslwYVW
Name Thioacetic acid S-((1R,2S)-2-benzyloxycarbonylamino-cyclohexyl) ester
Comments Computed using HOSE algorithm
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Exact Mass 307.124214711 u
Formula C16H21NO3S
InChI InChI=1S/C16H21NO3S/c1-12(18)21-15-10-6-5-9-14(15)17-16(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,17,19)/t14-,15+/m0/s1
InChIKey BPNLZGQEAYUPKJ-LSDHHAIUSA-N
Molecular Weight 307.408 g/mol
SMILES C(N[C@@]1([C@](SC(=O)C)(CCCC1)[H])[H])(=O)OCC=1C=CC=CC1