N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide bmse011183 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

View large 3D structure

Molecular Formula: C13H15N3O2

Natural Isotopic Abundance Mass: 245.27709999999985

Mono-Isotopic Molecular Masses:

  • C12N14: 245.116426735
  • C13N14: 258.16003962900015
  • C12N15: 248.10753141400002
  • C13N15: 261.15114430800026

InChI string: InChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17)

wwPDB CCD: JGG

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)