Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C17H17BrO7/c1-8-6-10(22-2)13-9(19)7-17(16(21)23-3,25-15(13)14(8)18)11-4-5-12(20)24-11/h6,11H,4-5,7H2,1-3H3
SMILES COC(=O)C1(CC(=O)c2c(O1)c(Br)c(cc2OC)C)C1CCC(=O)O1
InChI Key NTKMQGUQMVLCRK-UHFFFAOYSA-N
Molecular Formula C17H17BrO7
Exact Mass 413.217 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NTKMQGUQMVLCRK-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NTKMQGUQMVLCRK-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • methyl 8-bromo-5-methoxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453514 pubchem
    The data in this table is sourced from UniChem at EBI.