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4'-{[5-(2-Butyl-3-(4-methylphenyl))-2,1,3,4-1H-thiatriazol-2-on-1-yl]methyl}biphenyl-2-tetrazole
SpectraBase Compound ID 1qmTjOYZtRw
InChI InChI=1S/C26H27N7OS/c1-3-4-9-25-29-33(22-16-10-19(2)11-17-22)35(34)32(25)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26-27-30-31-28-26/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,27,28,30,31)
InChIKey AWUAPZOGLPHQHZ-UHFFFAOYSA-N
Mol Weight 485.61 g/mol
Molecular Formula C26H27N7OS
Exact Mass 485.19978 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B1rCjsApsVU
Name 4'-{[5-(2-Butyl-3-(4-methylphenyl))-2,1,3,4-1H-thiatriazol-2-on-1-yl]methyl}biphenyl-2-tetrazole
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H27N7OS
InChI InChI=1S/C26H27N7OS/c1-3-4-9-25-29-33(22-16-10-19(2)11-17-22)35(34)32(25)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26-27-30-31-28-26/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,27,28,30,31)
InChIKey AWUAPZOGLPHQHZ-UHFFFAOYSA-N
Molecular Weight 485.610 g/mol
SMILES [nH]1c(nnn1)-c1c(-c2ccc(CN3S(N(N=C3CCCC)c3ccc(cc3)C)=O)cc2)cccc1
SPLASH splash10-000i-0020900000-2109fefe70b1ce3bc359
Source of Spectrum QA-43-91-66
Wiley ID 862129