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6-Ethoxycarbonyl-4-(4-chlorophenyl)-2,7-diphenyl-1,3-thiazepin
SpectraBase Compound ID BSuJ8uCTRaz
InChI InChI=1S/C26H20ClNO2S/c1-2-30-26(29)22-17-23(18-13-15-21(27)16-14-18)28-25(20-11-7-4-8-12-20)31-24(22)19-9-5-3-6-10-19/h3-17H,2H2,1H3
InChIKey PVRTXRFYPVNNKJ-UHFFFAOYSA-N
Mol Weight 445.96 g/mol
Molecular Formula C26H20ClNO2S
Exact Mass 445.090328 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H4tj4zEZhjv
Name 6-Ethoxycarbonyl-4-(4-chlorophenyl)-2,7-diphenyl-1,3-thiazepin
Alternate Name(s) Ethyl 4-(4-chlorophenyl)-2,7-diphenyl-1,3-thiazepine-6-carboxylate
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Formula C26H20ClNO2S
InChI InChI=1S/C26H20ClNO2S/c1-2-30-26(29)22-17-23(18-13-15-21(27)16-14-18)28-25(20-11-7-4-8-12-20)31-24(22)19-9-5-3-6-10-19/h3-17H,2H2,1H3
InChIKey PVRTXRFYPVNNKJ-UHFFFAOYSA-N
Molecular Weight 445.964 g/mol
SMILES C=1(SC(=C(C=C(N1)c1ccc(cc1)Cl)C(=O)OCC)c1ccccc1)c1ccccc1
SPLASH splash10-006t-0204900000-2a94a640a1cf15398561
Source of Spectrum SO-1974-188-9
Wiley ID 1536847