Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C18H18BrNO/c1-21-20-12-17-15-8-6-13-2-4-14(5-3-13)7-9-16(11-10-15)18(17)19/h2-5,10-12H,6-9H2,1H3/b20-12+
SMILES	CO/N=C/c1c2ccc(c1Br)CCc1ccc(CC2)cc1
InChI Key	VQEGCJLHLBTWRF-UDWIEESQSA-N
Molecular Formula	C18H18BrNO
Exact Mass	344.246 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/VQEGCJLHLBTWRF-UDWIEESQSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/VQEGCJLHLBTWRF-UDWIEESQSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:05:00.623884
MetadataModified	2024-09-07T16:31:34.133628
MetadataPublished	2020-02-11

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J3.301.866E	Nikkaji
145915835	PubChem
The data in this table is sourced from UniChem at EBI.