Debug Info

object
{15}
_id
:
GyRcYRckxH8
spectrumID
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GyRcYRckxH8
cost
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1
specType
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131072
xnmrNucleus
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dbLocation
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WMSL3X:213776:1
hasStructureAssignments
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properties
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analyticalTechnique
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MS (GC)
analyticalTechniqueLongName
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Mass Spectrum (GC)
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spectralOutlier
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compound
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1735074081058
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4'-{[5-(2-Butyl-3-(2-trifluoromethylphenyl))-2,1,3,4-1H-thiatriazol-2-on-1-yl]methyl}biphenyl-2-tetrazole
SpectraBase Compound ID KmmltFQpXEF
InChI InChI=1S/C26H24F3N7OS/c1-2-3-12-24-32-36(23-11-7-6-10-22(23)26(27,28)29)38(37)35(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-30-33-34-31-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,30,31,33,34)
InChIKey ZYIANTRSHYBFIW-UHFFFAOYSA-N
Mol Weight 539.58 g/mol
Molecular Formula C26H24F3N7OS
Exact Mass 539.171514 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GyRcYRckxH8
Name 4'-{[5-(2-Butyl-3-(2-trifluoromethylphenyl))-2,1,3,4-1H-thiatriazol-2-on-1-yl]methyl}biphenyl-2-tetrazole
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H24F3N7OS
InChI InChI=1S/C26H24F3N7OS/c1-2-3-12-24-32-36(23-11-7-6-10-22(23)26(27,28)29)38(37)35(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-30-33-34-31-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,30,31,33,34)
InChIKey ZYIANTRSHYBFIW-UHFFFAOYSA-N
Molecular Weight 539.581 g/mol
SMILES [nH]1c(nnn1)-c1c(-c2ccc(CN3S(N(N=C3CCCC)c3c(C(F)(F)F)cccc3)=O)cc2)cccc1
SPLASH splash10-000i-0090160000-471a11ae07c4a2781fc7
Source of Spectrum QA-43-91-63
Wiley ID 862132
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