Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
SMILES CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI Key NQRLPDFELNCFHW-UHFFFAOYSA-N
Molecular Formula C8H8N2O3
Exact Mass 180.161 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/NQRLPDFELNCFHW-UHFFFAOYSA-N/Mass
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-06-20
Related Molecule
  • N-(4-nitrophenyl)acetamide
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    VYZ rcsb_pdb
    CHEMBL131469 chembl
    642700 surechembl
    7691 pubchem
    PH3B066365 fdasrs
    KOHBAM CCDC
    133571 brenda
    4851 brenda
    50853 brenda
    9896 brenda
    Molport-000-860-875 molport
    The data in this table is sourced from UniChem at EBI.