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2-[[anilino(sulfanylidene)methyl]amino]-3-(1H-imidazol-3-ium-5-yl)propanoate
SpectraBase Compound ID ItBynjhPuqc
InChI InChI=1S/C13H14N4O2S/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKey VNJYWYZOAOWLIT-UHFFFAOYSA-N
Mol Weight 290.34 g/mol
Molecular Formula C13H14N4O2S
Exact Mass 290.083747 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DzVRxXAxGD5
Name 2-[[anilino(sulfanylidene)methyl]amino]-3-(1H-imidazol-3-ium-5-yl)propanoate
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Formula C13H14N4O2S
InChI InChI=1S/C13H14N4O2S/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKey VNJYWYZOAOWLIT-UHFFFAOYSA-N
Molecular Weight 290.341 g/mol
SMILES N(C(Nc1ccccc1)=S)C(Cc1c[nH]cn1)C(=O)O
SPLASH splash10-00di-0790000000-d3354ce42dc75364b377
Source of Spectrum AV-53-117-3
Synonyms 2-[[anilino(sulfanylidene)methyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 3-(1H-imidazol-3-ium-5-yl)-2-(phenylcarbamothioylamino)propanoate 3-(1H-imidazol-3-ium-5-yl)-2-(phenylthiocarbamoylamino)propionate 3-(1H-imidazol-5-yl)-2-(phenylcarbamothioylamino)propanoic acid 3-(1H-imidazol-5-yl)-2-(phenylthiocarbamoylamino)propionic acid
Wiley ID 1293229