Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)
SMILES CC(NC(=O)c1ccc(cc1)Br)C
InChI Key PWXNCWKINUCUPV-UHFFFAOYSA-N
Molecular Formula C10H12BrNO
Exact Mass 242.112 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PWXNCWKINUCUPV-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/PWXNCWKINUCUPV-UHFFFAOYSA-N/IR.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-04-24
Related Molecule
  • 4-bromo-N-propan-2-ylbenzamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3658621 PubChem
    SCHEMBL13062204 SureChEMBL
    16497553 PubChem: Thomson Pharma
    5371229 eMolecules
    ZINC000003165223 ZINC
    MCULE-2100072602 Mcule
    J1.517.300I Nikkaji
    DTXSID70394746 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.