Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C11H11NS2/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,11H,1,6-7H2
SMILES N#Cc1ccc(cc1)C1SCCCS1
InChI Key HJKDEHIETWUANJ-UHFFFAOYSA-N
Molecular Formula C11H11NS2
Exact Mass 221.342 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HJKDEHIETWUANJ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/HJKDEHIETWUANJ-UHFFFAOYSA-N/IR
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:46:45.099061
MetadataModified 2024-09-07T12:18:35.994427
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID50369412 EPA CompTox Dashboard
MCULE-2691939166 Mcule
ZINC000000076628 ZINC
J2.491.471B Nikkaji
46485348 PubChem: Thomson Pharma
2726586 PubChem
SCHEMBL11850831 SureChEMBL
The data in this table is sourced from UniChem at EBI.