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

View entire compound with spectra: 2 NMR

beta-alanine, N,N-dimethyl-, 2-[(phenylmethyl)thio]cyclohexyl ester
SpectraBase Compound ID 6umIXSUOEsW
InChI InChI=1S/C18H27NO2S/c1-19(2)13-12-18(20)21-16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3
InChIKey RJVJFLGTJHRFNW-UHFFFAOYSA-N
Mol Weight 321.48 g/mol
Molecular Formula C18H27NO2S
Exact Mass 321.17625 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LmCel16yE43
Name beta-Alanine, N,N-dimethyl-, 2-[(phenylmethyl)thio]cyclohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 321.176250285 u
Formula C18H27NO2S
InChI InChI=1S/C18H27NO2S/c1-19(2)13-12-18(20)21-16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3
InChIKey RJVJFLGTJHRFNW-UHFFFAOYSA-N
Molecular Weight 321.479 g/mol
SMILES C(OC1C(SCC2=CC=CC=C2)CCCC1)(CCN(C)C)=O