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N-Tert-butoxycarbonyl-N'-(2-phenoxyacetyl)-S-methylisothiourea

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

N-Tert-butoxycarbonyl-N'-(2-phenoxyacetyl)-S-methylisothiourea
SpectraBase Compound ID KOWQXTa9A9Q
InChI InChI=1S/C15H20N2O4S/c1-15(2,3)21-14(19)17-13(22-4)16-12(18)10-20-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17,18,19)
InChIKey SPRQCHJOZNKISK-UHFFFAOYSA-N
Mol Weight 324.4 g/mol
Molecular Formula C15H20N2O4S
Exact Mass 324.114378 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AJWCSNr8lmn
Name N-Tert-butoxycarbonyl-N'-(2-phenoxyacetyl)-S-methylisothiourea
Comments Computed using HOSE algorithm
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Exact Mass 324.114378302 u
Formula C15H20N2O4S
InChI InChI=1S/C15H20N2O4S/c1-15(2,3)21-14(19)17-13(22-4)16-12(18)10-20-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17,18,19)
InChIKey SPRQCHJOZNKISK-UHFFFAOYSA-N
Molecular Weight 324.395 g/mol
SMILES CS\C(=N\C(=O)OC(C)(C)C)NC(=O)COC=1C=CC=CC1