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4-Isothiocyanato-5-methylcyclohex-4-ene-1,2-dicarboxylic acid dimethyl ester

View entire compound with spectra: 1 MS (GC)

4-Isothiocyanato-5-methylcyclohex-4-ene-1,2-dicarboxylic acid dimethyl ester
SpectraBase Compound ID HdmZUlbHsCa
InChI InChI=1S/C12H13NO4S/c1-7-4-8(11(14)16-2)9(12(15)17-3)5-10(7)13-6-18/h4-5H2,1-3H3
InChIKey VGSDWDDYSMXYIC-UHFFFAOYSA-N
Mol Weight 267.3 g/mol
Molecular Formula C12H13NO4S
Exact Mass 267.056529 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2R74mCI16IR
Name 4-Isothiocyanato-5-methylcyclohex-4-ene-1,2-dicarboxylic acid dimethyl ester
Alternate Name(s) 4-Isothiocyanato-5-methylcyclohexa-1,4-diene-1,2-dicarboxylic acid Dimethyl Ester Dimethyl 4-isothiocyanato-5-methyl-1,4-cyclohexadiene-1,2-dicarboxylate
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Formula C12H13NO4S
InChI InChI=1S/C12H13NO4S/c1-7-4-8(11(14)16-2)9(12(15)17-3)5-10(7)13-6-18/h4-5H2,1-3H3
InChIKey VGSDWDDYSMXYIC-UHFFFAOYSA-N
Molecular Weight 267.299 g/mol
SMILES C1(=C(CC(=C(C1)C)N=C=S)C(=O)OC)C(=O)OC
SPLASH splash10-00p0-0590000000-c69d76da5427883be86a
Source of Spectrum C5-2002-1430-17
Wiley ID 1614808