Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H10BrNO/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3,(H,11,12)
SMILES CCNC(=O)c1ccccc1Br
InChI Key DWCBZUWYUAIEEP-UHFFFAOYSA-N
Molecular Formula C9H10BrNO
Exact Mass 228.086 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DWCBZUWYUAIEEP-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/DWCBZUWYUAIEEP-UHFFFAOYSA-N/IR.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-05-06
Related Molecule
  • 2-bromo-N-ethylbenzamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID00392593 EPA CompTox Dashboard
    J570.615G Nikkaji
    ZINC000005456608 ZINC
    MCULE-4535110283 Mcule
    2797775 eMolecules
    CB1837683 ChemicalBook
    SCHEMBL6427422 SureChEMBL
    3450992 PubChem
    16301323 PubChem: Thomson Pharma
    V86 PDBe
    The data in this table is sourced from UniChem at EBI.