Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C21H20N2O4.ClH/c1-12-7-16(20(24)25)8-13(2)18(12)22-5-6-23(11-22)19-14(3)9-17(21(26)27)10-15(19)4;/h5-11H,1-4H3,(H-,24,25,26,27);1H
SMILES	OC(=O)c1cc(C)c(c(c1)C)n1cc[n+](c1)c1c(C)cc(cc1C)C(=O)O.[Cl-]
InChI Key	LKAJRMAAMHMBJY-UHFFFAOYSA-N
Molecular Formula	C21H21ClN2O4
Exact Mass	400.855 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/LKAJRMAAMHMBJY-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/LKAJRMAAMHMBJY-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simon Oßwald
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:51:03.283628
MetadataModified	2024-09-07T17:32:08.555085
MetadataPublished	2020-04-08

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
146019162	PubChem
The data in this table is sourced from UniChem at EBI.