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13,14-(dimethylmalonyl-2,5-dithia-13,14-diaza[6.2]metacyclophane
SpectraBase Compound ID FQ5Be8HHf09
InChI InChI=1S/C21H22N2O2S2/c1-21(2)19(24)22-17-7-3-5-15(11-17)13-26-9-10-27-14-16-6-4-8-18(12-16)23(22)20(21)25/h3-8,11-12H,9-10,13-14H2,1-2H3
InChIKey WLPRYBSDFZDBBX-UHFFFAOYSA-N
Mol Weight 398.54 g/mol
Molecular Formula C21H22N2O2S2
Exact Mass 398.11227 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FjXZuZSHMvk
Name 13,14-(dimethylmalonyl-2,5-dithia-13,14-diaza[6.2]metacyclophane
CAS Registry Number 121013-01-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H22N2O2S2
InChI InChI=1S/C21H22N2O2S2/c1-21(2)19(24)22-17-7-3-5-15(11-17)13-26-9-10-27-14-16-6-4-8-18(12-16)23(22)20(21)25/h3-8,11-12H,9-10,13-14H2,1-2H3
InChIKey WLPRYBSDFZDBBX-UHFFFAOYSA-N
Molecular Weight 398.539 g/mol
SMILES C1(N2N(C(C1(C)C)=O)c1cc(CSCCSCc3cc2ccc3)ccc1)=O
SPLASH splash10-0002-2319100000-c3b55a98536a94342f77
Source of Spectrum K-122-1932-4
Synonyms 4,4-Dimethyl-13,16-dithia-2,6-diazatetracyclo[16.3.1.1(7,11).0(2,6)]tricosa-1(22),7(23),8,10,18,20-hexaene-3,5-dione
Wiley ID 1368352