Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
SMILES CC(=O)Nc1ccc(cc1)Br
InChI Key MSLICLMCQYQNPK-UHFFFAOYSA-N
Molecular Formula C8H8BrNO
Exact Mass 214.059 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MSLICLMCQYQNPK-UHFFFAOYSA-N/IR.2
License URL
Source https://www.chemotion-repository.net/inchikey/MSLICLMCQYQNPK-UHFFFAOYSA-N/IR.2
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-06-19
Related Molecule
  • N-(4-bromophenyl)acetamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL59019 ChEMBL
    BRACTN CCDC
    ZINC000000149704 ZINC
    J37.694I Nikkaji
    DTXSID6059283 EPA CompTox Dashboard
    15900114 PubChem: Thomson Pharma
    7683 PubChem
    103-88-8 ACToR
    4KB44F25A3 FDA SRS
    SCHEMBL9674 SureChEMBL
    IJX PDBe
    484263 eMolecules
    20242297 NMRShiftDB
    MCULE-6298046548 Mcule
    145743 Brenda
    145744 Brenda
    128790 Brenda
    126683 Brenda
    CB6483098 ChemicalBook
    The data in this table is sourced from UniChem at EBI.