Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
SMILES CC1=Nc2c(C1(C)C)cccc2
InChI Key FLHJIAFUWHPJRT-UHFFFAOYSA-N
Molecular Formula C11H13N
Exact Mass 159.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FLHJIAFUWHPJRT-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/FLHJIAFUWHPJRT-UHFFFAOYSA-N/CHMO0000630
Version
Author Alex Braun
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-11-12
Related Molecule
  • 2,3,3-trimethylindole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    595114 eMolecules
    15120277 PubChem: Thomson Pharma
    SCHEMBL101153 SureChEMBL
    1640-39-7 ACToR
    15427 PubChem
    CB6745688 ChemicalBook
    219336 Brenda
    ZINC000003860805 ZINC
    MCULE-6687462244 Mcule
    CHEMBL2393311 ChEMBL
    221191 Brenda
    DTXSID9049403 EPA CompTox Dashboard
    J112.922H Nikkaji
    The data in this table is sourced from UniChem at EBI.