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5-[5-(m-Chlorobenzoyloxy)penta-1,3-diynyl]-4-methyl-2-methylthiopyrimidine
SpectraBase Compound ID HakDDnPCMCE
InChI InChI=1S/C18H13ClN2O2S/c1-13-15(12-20-18(21-13)24-2)7-4-3-5-10-23-17(22)14-8-6-9-16(19)11-14/h6,8-9,11-12H,10H2,1-2H3
InChIKey MNVFXBRBWABTFZ-UHFFFAOYSA-N
Mol Weight 356.83 g/mol
Molecular Formula C18H13ClN2O2S
Exact Mass 356.038627 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4G4oSXnMjFn
Name 5-[5-(m-Chlorobenzoyloxy)penta-1,3-diynyl]-4-methyl-2-methylthiopyrimidine
Alternate Name(s) 5-[4-methyl-2-(methylsulfanyl)-5-pyrimidinyl]-2,4-pentadiynyl 3-chlorobenzoate 3-Chlorobenzoic acid 5-[4-methyl-2-(methylthio)-5-pyrimidinyl]penta-2,4-diynyl ester 5-(4-Methyl-2-methylsulfanylpyrimidin-5-yl)penta-2,4-diynyl 3-chlorobenzoate 5-(4-Methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 3-chlorobenzoate 5-(4-Methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 3-chloranylbenzoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H13ClN2O2S
InChI InChI=1S/C18H13ClN2O2S/c1-13-15(12-20-18(21-13)24-2)7-4-3-5-10-23-17(22)14-8-6-9-16(19)11-14/h6,8-9,11-12H,10H2,1-2H3
InChIKey MNVFXBRBWABTFZ-UHFFFAOYSA-N
Molecular Weight 356.827 g/mol
SMILES c1(nc(c(cn1)C#CC#CCOC(c1cc(Cl)ccc1)=O)C)SC
SPLASH splash10-000i-5905000000-5a72c4c867fa3a66bad1
Source of Spectrum KC-0-1459-7
Wiley ID 830991