Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2
SMILES Brc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key RJOYWTPJYZNRJD-UHFFFAOYSA-N
Molecular Formula C16H15Br
Exact Mass 287.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RJOYWTPJYZNRJD-UHFFFAOYSA-N/IR.2
License URL
Source https://www.chemotion-repository.net/inchikey/RJOYWTPJYZNRJD-UHFFFAOYSA-N/IR.2
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:31:35.072707
MetadataModified 2024-09-07T15:44:23.693744
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL2262585 SureChEMBL
DTXSID20453170 EPA CompTox Dashboard
J638.003D Nikkaji
ZINC000003123046 ZINC
CB9463013 ChemicalBook
1105307 eMolecules
16109816 PubChem: Thomson Pharma
11044379 PubChem
The data in this table is sourced from UniChem at EBI.