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2-[3-(3-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

View entire compound with spectra: 1 MS (GC)

2-[3-(3-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SpectraBase Compound ID aYz9yAYnW2
InChI InChI=1S/C20H16FN3O3S/c21-13-6-4-5-12(9-13)18-22-24(15-10-16(25)19-26-11-17(15)27-19)20(28)23(18)14-7-2-1-3-8-14/h1-9,15,17,19H,10-11H2/t15?,17-,19-/m0/s1
InChIKey AHXZVQFOPUAMRK-UCSNYFEVSA-N
Mol Weight 397.42 g/mol
Molecular Formula C20H16FN3O3S
Exact Mass 397.089641 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 36WPIeyii8
Name 2-[3-(3-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H16FN3O3S
InChI InChI=1S/C20H16FN3O3S/c21-13-6-4-5-12(9-13)18-22-24(15-10-16(25)19-26-11-17(15)27-19)20(28)23(18)14-7-2-1-3-8-14/h1-9,15,17,19H,10-11H2/t15?,17-,19-/m0/s1
InChIKey AHXZVQFOPUAMRK-UCSNYFEVSA-N
Molecular Weight 397.424 g/mol
SMILES c1ccc(N2C(N(N=C2c2cc(F)ccc2)C2[C@]3(O[C@@](C(C2)=O)(OC3)[H])[H])=S)cc1
SPLASH splash10-0fk9-9443000000-c52099dafa8b4e0823da
Synonyms 2-[3-(3-fluorophenyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Wiley ID 1442576