Dataset

N-(3,4-Dichlorophenyl)propanamide

This MassBank record with Accession MSBNK-Eawag-EQ00305152 contains the MS2 mass spectrum of N-(3,4-Dichlorophenyl)propanamide with the InChIkey LFULEKSKNZEWOE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
SMILES	CCC(=O)NC1=CC=C(Cl)C(Cl)=C1
InChI Key	LFULEKSKNZEWOE-UHFFFAOYSA-N
Molecular Formula	C9H9Cl2NO
Exact Mass	217.006 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00305152
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:40:25.754525
MetadataModified	2025-02-09T09:40:25.944297
MetadataPublished	2024-06-14
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
4933	PubChem
15195880	PubChem: Thomson Pharma
PD100591	ProbesDrugs
709-98-8	ACToR
LSM-19981	LINCS
110343-36-7	ACToR
F57I4G0520	FDA SRS
510151	eMolecules
104726	Brenda
42221	Brenda
CB0760935	ChemicalBook
42220	Brenda
4932	Brenda
30884	Brenda
20208661	NMRShiftDB
SCHEMBL26871	SureChEMBL
MCULE-7996228609	Mcule
CHEMBL1222498	ChEMBL
C14229	KEGG Ligand
HY-B2030	MedChemExpress
34936	ChEBI
SCHEMBL21900164	SureChEMBL
ZINC000000362579	ZINC
HMDB0256817	Human Metabolome Database
PUZNIJ	CCDC
DTXSID8022111	EPA CompTox Dashboard
J4.405I	Nikkaji
The data in this table is sourced from UniChem at EBI.