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2,6-exo-9,11-Dioxo-10-phenyl-4-phenylmethylene-3,5-dithia-8,10,12-triazatetracyclo[5.5.1.0(2,6).0(8,12)]tridecane
SpectraBase Compound ID 8lUFC4IoL1l
InChI InChI=1S/C21H17N3O2S2/c25-20-22(14-9-5-2-6-10-14)21(26)24-16-12-15(23(20)24)18-19(16)28-17(27-18)11-13-7-3-1-4-8-13/h1-11,15-16,18-19H,12H2/b17-11-/t15-,16+,18+,19-/m0/s1
InChIKey PMHHQKSHJQHRKQ-LJSLDUSISA-N
Mol Weight 407.51 g/mol
Molecular Formula C21H17N3O2S2
Exact Mass 407.076219 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GyFPY6YVeok
Name 2,6-exo-9,11-Dioxo-10-phenyl-4-phenylmethylene-3,5-dithia-8,10,12-triazatetracyclo[5.5.1.0(2,6).0(8,12)]tridecane
Alternate Name(s) 10-benzylidene-4-phenyl-9,11-dithia-2,4,6-triazatetracyclo[5.5.1.0(2,6).0(8,12)]tridecane-3,5-dione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H17N3O2S2
InChI InChI=1S/C21H17N3O2S2/c25-20-22(14-9-5-2-6-10-14)21(26)24-16-12-15(23(20)24)18-19(16)28-17(27-18)11-13-7-3-1-4-8-13/h1-11,15-16,18-19H,12H2/b17-11-/t15-,16+,18+,19-/m0/s1
InChIKey PMHHQKSHJQHRKQ-LJSLDUSISA-N
Molecular Weight 407.506 g/mol
SMILES C1(N2N(C(N1c1ccccc1)=O)[C@@]1(C[C@]2([C@@]2([C@]1(S\C(S2)=C\c1ccccc1)[H])[H])[H])[H])=O
SPLASH splash10-053r-0930500000-964fecaae0ea418b4dac
Source of Spectrum F-53-2268-19
Wiley ID 800587