Dataset

electrospray ionisation quadrupole detection (ESI Q Trap)

Chemical Info

InChI	InChI=1S/C18H14Br2O4/c19-11-1-3-15-13(9-11)14-10-12(20)2-4-16(14)18(23-7-8-24-18)17(15)21-5-6-22-17/h1-4,9-10H,5-8H2
SMILES	Brc1ccc2c(-c3cc(Br)ccc3C3(C42OCCO4)OCCO3)c1
InChI Key	XVBBILNJUIHVRO-UHFFFAOYSA-N
Molecular Formula	C18H14Br2O4
Exact Mass	454.109 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0002337
License URL
Source	https://www.chemotion-repository.net/inchikey/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0002337
Version
Author	Jason Hofmann
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:46:08.945117
MetadataModified	2025-01-29T16:38:38.193848
MetadataPublished	2024-11-25

Field	Value
Measurement Technique	electrospray ionisation quadrupole detection
Measurement Variables

Data-Source Molecule ID	Data-Source
118119424	PubChem
SCHEMBL16769421	SureChEMBL
The data in this table is sourced from UniChem at EBI.