Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2
SMILES	Brc1cc2CCc3cc(c(CCc1cc2Br)cc3Br)Br
InChI Key	JCAGGFRQIGZDDO-UHFFFAOYSA-N
Molecular Formula	C16H12Br4
Exact Mass	523.882 g/mol

Data and Resources

• mass spectrometry (MS)HTML
  Explore

  • More information
  • Go to resource

• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000470
Version
Author	Yichuan Wang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:08:13.479556
MetadataModified	2024-09-08T04:08:13.479564
MetadataPublished	2024-07-10

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000003123044	ZINC
SCHEMBL17971149	SureChEMBL
J1.270.662F	Nikkaji
MCULE-3109155819	Mcule
MECWAT	CCDC
13171439	eMolecules
4594689	PubChem
The data in this table is sourced from UniChem at EBI.