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4-Allyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1H-1,2,4-triazepine-7-carboxylic acid methyl ester
SpectraBase Compound ID 2xKti9rFg16
InChI InChI=1S/C9H11N3O3S/c1-3-4-12-7(13)5-6(8(14)15-2)10-11-9(12)16/h3,5,10H,1,4H2,2H3,(H,11,16)
InChIKey DGRAEHJCQPDOAK-UHFFFAOYSA-N
Mol Weight 241.27 g/mol
Molecular Formula C9H11N3O3S
Exact Mass 241.052112 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J1v7VQZ6ODz
Name 4-Allyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1H-1,2,4-triazepine-7-carboxylic acid methyl ester
Alternate Name(s) 5-Oxo-4-prop-2-enyl-3-sulfanylidene-1,2-dihydro-1,2,4-triazepine-7-carboxylic acid methyl ester Methyl 5-oxo-4-prop-2-enyl-3-sulfanylidene-1,2-dihydro-1,2,4-triazepine-7-carboxylate Methyl 4-allyl-5-oxo-3-thioxo-1,2-dihydro-1,2,4-triazepine-7-carboxylate Methyl 5-oxidanylidene-4-prop-2-enyl-3-sulfanylidene-1,2-dihydro-1,2,4-triazepine-7-carboxylate
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Formula C9H11N3O3S
InChI InChI=1S/C9H11N3O3S/c1-3-4-12-7(13)5-6(8(14)15-2)10-11-9(12)16/h3,5,10H,1,4H2,2H3,(H,11,16)
InChIKey DGRAEHJCQPDOAK-UHFFFAOYSA-N
Molecular Weight 241.265 g/mol
SMILES N1C(=CC(N(C(N1)=S)CC=C)=O)C(=O)OC
SPLASH splash10-0006-5590000000-905ee892ab7e40800590
Source of Spectrum Y-45-525-4c
Wiley ID 1666317