Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)
SMILES CC(c1nc2ccccc2nc1N)C
InChI Key IRSRPTQGLZTLGL-UHFFFAOYSA-N
Molecular Formula C11H13N3
Exact Mass 187.241 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IRSRPTQGLZTLGL-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/IRSRPTQGLZTLGL-UHFFFAOYSA-N/CHMO0000630
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-02-11
Related Molecule
  • 3-propan-2-ylquinoxalin-2-amine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12231764 PubChem
    J1.421.951J Nikkaji
    SCHEMBL22304456 SureChEMBL
    DTXSID80481575 EPA CompTox Dashboard
    ZINC000039115280 ZINC
    The data in this table is sourced from UniChem at EBI.