Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C26H19BrN4/c27-24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
SMILES Brc1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key KHMJZQFKDOBODS-UHFFFAOYSA-N
Molecular Formula C26H19BrN4
Exact Mass 467.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KHMJZQFKDOBODS-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KHMJZQFKDOBODS-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5-(2-bromophenyl)-1-trityltetrazole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10695555 PubChem
    ZINC000022116521 ZINC
    32179550 eMolecules
    15729540 PubChem: Thomson Pharma
    SCHEMBL2447241 SureChEMBL
    DTXSID50443605 EPA CompTox Dashboard
    CB5855249 ChemicalBook
    The data in this table is sourced from UniChem at EBI.