bmse011392 NMR Quality Control Of Fragment Libraries For Screening at BMRB

N-methyl-2-methylsulfonylaniline

N-methyl-2-methylsulfonylaniline bmse011392 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

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)