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1,3-Dithiane-2-carboxylic acid, 2-[6-[2-[(4-chloro-1-oxobutyl)amino]ethyl]-1,3-benzodioxol-5-yl]-, methyl ester
SpectraBase Compound ID 3RQGzcOEMzc
InChI InChI=1S/C19H24ClNO5S2/c1-24-18(23)19(27-8-3-9-28-19)14-11-16-15(25-12-26-16)10-13(14)5-7-21-17(22)4-2-6-20/h10-11H,2-9,12H2,1H3,(H,21,22)
InChIKey CMRPYUSDMWQCQA-UHFFFAOYSA-N
Mol Weight 445.98 g/mol
Molecular Formula C19H24ClNO5S2
Exact Mass 445.078443 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CEeVThTSSAg
Name 1,3-Dithiane-2-carboxylic acid, 2-[6-[2-[(4-chloro-1-oxobutyl)amino]ethyl]-1,3-benzodioxol-5-yl]-, methyl ester
CAS Registry Number 124021-81-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H24ClNO5S2
InChI InChI=1S/C19H24ClNO5S2/c1-24-18(23)19(27-8-3-9-28-19)14-11-16-15(25-12-26-16)10-13(14)5-7-21-17(22)4-2-6-20/h10-11H,2-9,12H2,1H3,(H,21,22)
InChIKey CMRPYUSDMWQCQA-UHFFFAOYSA-N
Molecular Weight 445.976 g/mol
SMILES N(C(=O)CCCCl)CCc1c(C2(C(=O)OC)SCCCS2)cc2OCOc2c1
SPLASH splash10-015a-0090000000-a373886ba192d2aac0c3
Source of Spectrum J-55-835-22
Synonyms Methyl 2-(6-{2-[(4-chlorobutanoyl)amino]ethyl}-1,3-benzodioxol-5-yl)-1,3-dithiane-2-carboxylate
Wiley ID 1386299