Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C11H14S2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6,11H,4,7-9H2
SMILES C1CSC(SC1)Cc1ccccc1
InChI Key NBGQAPJQVZTDQE-UHFFFAOYSA-N
Molecular Formula C11H14S2
Exact Mass 210.359 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NBGQAPJQVZTDQE-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NBGQAPJQVZTDQE-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:55:57.483991
MetadataModified 2024-09-07T12:22:45.185603
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
15936080 PubChem: Thomson Pharma
31593-52-9 ACToR
SCHEMBL3090521 SureChEMBL
300291 PubChem
ZINC000001711530 ZINC
DTXSID30306209 EPA CompTox Dashboard
J977.232D Nikkaji
The data in this table is sourced from UniChem at EBI.