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3-(o-phenylcarbonylaminophenyl)-6-(4-bromophenyl)-1-methyl-7H-1,2,4-triazo[3,4-b]-1,3,4-thiadiazin-3-ium trifluoromethanesulphonate

View entire compound with spectra: 1 MS (GC)

3-(o-phenylcarbonylaminophenyl)-6-(4-bromophenyl)-1-methyl-7H-1,2,4-triazo[3,4-b]-1,3,4-thiadiazin-3-ium trifluoromethanesulphonate
SpectraBase Compound ID L286q0cmAE7
InChI InChI=1S/C24H18BrN5OS.CHF3O3S/c1-29-24-30(27-21(15-32-24)16-11-13-18(25)14-12-16)22(28-29)19-9-5-6-10-20(19)26-23(31)17-7-3-2-4-8-17;2-1(3,4)8(5,6)7/h2-15,27H,1H3;(H,5,6,7)
InChIKey ZBEXIGXGEIVWBH-UHFFFAOYSA-N
Mol Weight 654.48 g/mol
Molecular Formula C25H19BrF3N5O4S2
Exact Mass 653.001394 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 91Db8pU99O1
Name 3-(o-phenylcarbonylaminophenyl)-6-(4-bromophenyl)-1-methyl-7H-1,2,4-triazo[3,4-b]-1,3,4-thiadiazin-3-ium trifluoromethanesulphonate
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Formula C25H19BrF3N5O4S2
InChI InChI=1S/C24H18BrN5OS.CHF3O3S/c1-29-24-30(27-21(15-32-24)16-11-13-18(25)14-12-16)22(28-29)19-9-5-6-10-20(19)26-23(31)17-7-3-2-4-8-17;2-1(3,4)8(5,6)7/h2-15,27H,1H3;(H,5,6,7)
InChIKey ZBEXIGXGEIVWBH-UHFFFAOYSA-N
Molecular Weight 654.477 g/mol
SMILES C(S([O-])(=O)=O)(F)(F)F.N1C(=CSc2[n+]1c(-c1c(NC(=O)c3ccccc3)cccc1)n[n]2C)c1ccc(cc1)Br
SPLASH splash10-0a6r-4920100000-e605e194e3c75e97a3df
Source of Spectrum Y-23-47-7
Synonyms 3-[2-(benzoylamino)phenyl]-6-(4-bromophenyl)-1-methyl-1H,5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-4-ium trifluoromethanesulfonate
Wiley ID 1413256