NMR Quality Control Of Fragment Libraries For Screening synonyms


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Molecular Formula: C9H13N3O3S

Natural Isotopic Abundance Mass: 243.2828199999999

Mono-Isotopic Molecular Masses:

  • C12N14: 243.067762291
  • C13N14: 252.09795583300004
  • C12N15: 246.05886697000003
  • C13N15: 255.08906051200006

InChI string: InChI=1S/C9H13N3O3S/c1-12(2)9(13)11-7-3-5-8(6-4-7)16(10,14)15/h3-6H,1-2H3,(H,11,13)(H2,10,14,15)

IUPAC: 1,1-dimethyl-3-(4-sulfamoylphenyl)urea

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)