Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C7H8BrN/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
SMILES Brc1cc(C)nc(c1)C
InChI Key VTRFAYHJKSKHGY-UHFFFAOYSA-N
Molecular Formula C7H8BrN
Exact Mass 186.049 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VTRFAYHJKSKHGY-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VTRFAYHJKSKHGY-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:18:53.731764
MetadataModified 2024-09-07T15:25:29.437923
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID40517602 EPA CompTox Dashboard
J497.687H Nikkaji
CB8500667 ChemicalBook
ZINC000015021904 ZINC
13081735 PubChem
11488607 eMolecules
SCHEMBL249664 SureChEMBL
5093-70-9 ACToR
The data in this table is sourced from UniChem at EBI.