Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
SMILES Brc1cnc(nc1)O
InChI Key VTUDATOSQGYWML-UHFFFAOYSA-N
Molecular Formula C4H3BrN2O
Exact Mass 174.983 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VTUDATOSQGYWML-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VTUDATOSQGYWML-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5-bromo-1H-pyrimidin-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    146602 surechembl
    634296 surechembl
    101494 pubchem
    77LCP7CU0D fdasrs
    JEVVOW CCDC
    105109 brenda
    176856 brenda
    Molport-000-001-499 molport
    Molport-000-140-867 molport
    The data in this table is sourced from UniChem at EBI.