Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C6H4ClN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
SMILES N#Cc1cnc(c(c1)Cl)N
InChI Key XDDIMILABMXHFG-UHFFFAOYSA-N
Exact Mass 153.569 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XDDIMILABMXHFG-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XDDIMILABMXHFG-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-30
Related Molecule
  • 6-amino-5-chloropyridine-3-carbonitrile
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2026-02-07

    starting time : 21:43:11 UTC

    creator : Simone Gräßle

    Solvent : DMSO

    temperature : 300.0044 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    1726985 surechembl
    31432358 surechembl
    1482881 pubchem
    DTXSID30363271 comptox
    Molport-002-852-457 molport
    The data in this table is sourced from UniChem at EBI.