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4-[2-(1-adamantyl)ethylthiocarbamoylamino]benzoic acid ethyl ester

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

4-[2-(1-adamantyl)ethylthiocarbamoylamino]benzoic acid ethyl ester
SpectraBase Compound ID AeCkHLlWwTN
InChI InChI=1S/C22H30N2O2S/c1-2-26-20(25)18-3-5-19(6-4-18)24-21(27)23-8-7-22-12-15-9-16(13-22)11-17(10-15)14-22/h3-6,15-17H,2,7-14H2,1H3,(H2,23,24,27)/t15-,16+,17-,22+
InChIKey ZFWWPSIAHNGSBE-OBYFODJCSA-N
Mol Weight 386.55 g/mol
Molecular Formula C22H30N2O2S
Exact Mass 386.202799 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HiyWYX3HCSB
Name 4-[2-(1-adamantyl)ethylthiocarbamoylamino]benzoic acid ethyl ester
Alternate Name(s) 4-[[[2-(1-adamantyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester Ethyl 4-[2-(1-adamantyl)ethylcarbamothioylamino]benzoate
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Formula C22H30N2O2S
InChI InChI=1S/C22H30N2O2S/c1-2-26-20(25)18-3-5-19(6-4-18)24-21(27)23-8-7-22-12-15-9-16(13-22)11-17(10-15)14-22/h3-6,15-17H,2,7-14H2,1H3,(H2,23,24,27)/t15-,16+,17-,22+
InChIKey ZFWWPSIAHNGSBE-OBYFODJCSA-N
Molecular Weight 386.554 g/mol
SMILES N(C(Nc1ccc(C(=O)OCC)cc1)=S)CCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H]
SPLASH splash10-0006-9500000000-356273dc492707dd80e2
Wiley ID 1451550