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beta-alanine, N,N-diethyl-, 2-[(phenylmethyl)thio]cyclohexyl ester

View entire compound with spectra: 2 NMR

beta-alanine, N,N-diethyl-, 2-[(phenylmethyl)thio]cyclohexyl ester
SpectraBase Compound ID YQ91NbXbAp
InChI InChI=1S/C20H31NO2S/c1-3-21(4-2)15-14-20(22)23-18-12-8-9-13-19(18)24-16-17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3
InChIKey NBPFFEVWLSZAIU-UHFFFAOYSA-N
Mol Weight 349.53 g/mol
Molecular Formula C20H31NO2S
Exact Mass 349.20755 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LoBVUxCzaU7
Name beta-Alanine, N,N-diethyl-, 2-[(phenylmethyl)thio]cyclohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 349.207550414 u
Formula C20H31NO2S
InChI InChI=1S/C20H31NO2S/c1-3-21(4-2)15-14-20(22)23-18-12-8-9-13-19(18)24-16-17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3
InChIKey NBPFFEVWLSZAIU-UHFFFAOYSA-N
Molecular Weight 349.533 g/mol
SMILES C(OC1C(SCC2=CC=CC=C2)CCCC1)(CCN(CC)CC)=O