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4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6-dibromo-3,3-dimethyl-7-oxo-, (6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)methyl ester, [2S-[2.alpha.(2R*,5S*),5.alpha.]]-
SpectraBase Compound ID 9hxtGZLkZee
InChI InChI=1S/C16H18Br4N2O4S2/c1-13(2)6(21-9(24)15(17,18)11(21)27-13)5-26-8(23)7-14(3,4)28-12-16(19,20)10(25)22(7)12/h6-7,11-12H,5H2,1-4H3/t6?,7-,11?,12+/m0/s1
InChIKey MGGJPRIGCKWSSJ-BQPSWQRRSA-N
Mol Weight 686.07 g/mol
Molecular Formula C16H18Br4N2O4S2
Exact Mass 681.744151 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CRcla5dkxpR
Name 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6-dibromo-3,3-dimethyl-7-oxo-, (6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)methyl ester, [2S-[2.alpha.(2R*,5S*),5.alpha.]]-
CAS Registry Number 116135-20-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H18Br4N2O4S2
InChI InChI=1S/C16H18Br4N2O4S2/c1-13(2)6(21-9(24)15(17,18)11(21)27-13)5-26-8(23)7-14(3,4)28-12-16(19,20)10(25)22(7)12/h6-7,11-12H,5H2,1-4H3/t6?,7-,11?,12+/m0/s1
InChIKey MGGJPRIGCKWSSJ-BQPSWQRRSA-N
Molecular Weight 686.066 g/mol
SMILES [C@@]12(N([C@](C(S2)(C)C)(C(OCC2N3C(SC2(C)C)C(C3=O)(Br)Br)=O)[H])C(C1(Br)Br)=O)[H]
SPLASH splash10-08fr-0530009000-e5dd9f40b396b2af7385
Source of Spectrum KC-1988-1555-17
Synonyms (6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Dimeric ester
Wiley ID 1414379