BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

N-methyl-2-methylsulfonylaniline

N-methyl-2-methylsulfonylaniline bmse011392 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C8H11NO2S

Natural Isotopic Abundance Mass: 185.24343999999988

Mono-Isotopic Molecular Masses:

  • C12N14: 185.051049597
  • C13N14: 193.07788830100003
  • C12N15: 186.04808449
  • C13N15: 194.07492319400004

InChI string: InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3

IUPAC: N-methyl-2-methylsulfonylaniline

wwPDB CCD: UVA

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)