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6-(4-(4-Chlorophenyl)-4,5-dihydro-5-imino-1,3,4-thiadiazol-2-yl)-2-hydroxy-4-p-tolylpyridine-3-carbonitrile
SpectraBase Compound ID DthkczWnc4Q
InChI InChI=1S/C21H14ClN5OS/c1-12-2-4-13(5-3-12)16-10-18(25-19(28)17(16)11-23)20-26-27(21(24)29-20)15-8-6-14(22)7-9-15/h2-10,24H,1H3,(H,25,28)
InChIKey MXEYQEVFCLKCPO-UHFFFAOYSA-N
Mol Weight 419.89 g/mol
Molecular Formula C21H14ClN5OS
Exact Mass 419.060759 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3QUtjZIzE1i
Name 6-(4-(4-Chlorophenyl)-4,5-dihydro-5-imino-1,3,4-thiadiazol-2-yl)-2-hydroxy-4-p-tolylpyridine-3-carbonitrile
Appearance Brown solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H14ClN5OS
InChI InChI=1S/C21H14ClN5OS/c1-12-2-4-13(5-3-12)16-10-18(25-19(28)17(16)11-23)20-26-27(21(24)29-20)15-8-6-14(22)7-9-15/h2-10,24H,1H3,(H,25,28)
InChIKey MXEYQEVFCLKCPO-UHFFFAOYSA-N
Instrument Name Shimadzu GCMS-QP1000 EX
Ionization Type EI
Literature Reference DOI 10.1002/jhet.3088
Molecular Weight 419.890 g/mol
SMILES Oc1c(c(cc(C2=NN(C(S2)=N)c2ccc(cc2)Cl)n1)-c1ccc(cc1)C)C#N
SPLASH splash10-060c-9551000000-e5c6bdfdf8b4f1ed9af9
Source of Spectrum Y-55-534-6b
Wiley ID 1879036