Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H
SMILES Brc1cc2c(cc1Br)C1c3c(C2c2c1cccc2)cccc3
InChI Key QFESQSDROMKWED-UHFFFAOYSA-N
Molecular Formula C20H12Br2
Exact Mass 412.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QFESQSDROMKWED-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/QFESQSDROMKWED-UHFFFAOYSA-N/CHMO0000630
Version
Author Lukas Langer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-07
Related Molecule
  • 4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3614586 PubChem
    13165184 eMolecules
    SCHEMBL23870800 SureChEMBL
    ZINC000071782741 ZINC
    J3.402.223B Nikkaji
    The data in this table is sourced from UniChem at EBI.