Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)
SMILES	Clc1cc(Cl)c(c(c1)Cl)C(=O)Nc1ccccc1C#Cc1ccccc1
InChI Key	XPSWWFDIFQNGIQ-UHFFFAOYSA-N
Molecular Formula	C21H12Cl3NO
Exact Mass	400.685 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/XPSWWFDIFQNGIQ-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/XPSWWFDIFQNGIQ-UHFFFAOYSA-N/CHMO0000470
Version
Author	Helena Šimek
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:21:00.373113
MetadataModified	2024-09-07T23:00:49.037304
MetadataPublished	2022-09-15

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
164889737	PubChem
The data in this table is sourced from UniChem at EBI.