Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2
SMILES	Brc1c2CCc3ccc(CCc(c1Br)cc2)c(c3Br)Br
InChI Key	IPSABUAYYYTKCR-UHFFFAOYSA-N
Molecular Formula	C16H12Br4
Exact Mass	523.882 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IPSABUAYYYTKCR-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/IPSABUAYYYTKCR-UHFFFAOYSA-N/CHMO0000470
Version
Author	Yichuan Wang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:08:27.941811
MetadataModified	2024-09-08T04:08:27.941817
MetadataPublished	2024-07-10

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5140853	PubChem
16127426	PubChem: Thomson Pharma
PEPNED	CCDC
J2.179.152K	Nikkaji
The data in this table is sourced from UniChem at EBI.