Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C14H11NS2/c1-2-6-11(7-3-1)10-16-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2
SMILES c1ccc(cc1)CSc1nc2c(s1)cccc2
InChI Key JFRIJTKSNFXTIR-UHFFFAOYSA-N
Molecular Formula C14H11NS2
Exact Mass 257.374 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JFRIJTKSNFXTIR-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/JFRIJTKSNFXTIR-UHFFFAOYSA-N/IR
Version
Author Andreas Hafner
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:27:23.353057
MetadataModified 2024-09-07T12:37:26.021833
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID70333276 EPA CompTox Dashboard
ZINC000000173089 ZINC
497465 PubChem
SCHEMBL3077568 SureChEMBL
16933604 PubChem: Thomson Pharma
J1.099.837I Nikkaji
MCULE-2274988196 Mcule
CHEMBL324341 ChEMBL
1293315 eMolecules
The data in this table is sourced from UniChem at EBI.