Dataset

Sertaconazole

This MassBank record with Accession MSBNK-BAFG-CSL2311095527 contains the MS2 mass spectrum of Sertaconazole with the InChIkey JLGKQTAYUIMGRK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
SMILES	C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
InChI Key	JLGKQTAYUIMGRK-UHFFFAOYSA-N
Molecular Formula	C20H15Cl3N2OS
Exact Mass	435.997 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311095527
Version
Author
Maintainer
Language
MetadataCreated	2024-01-15T11:58:24.885621
MetadataModified	2024-01-15T11:58:25.215349
MetadataPublished	2023-11-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1201196	ChEMBL
DB01153	DrugBank
36759389	eMolecules
PD009774	ProbesDrugs
LSM-1938	LINCS
99592-32-2	ACToR
14807917	PubChem: Thomson Pharma
65863	PubChem
SCHEMBL66043	SureChEMBL
J369.930G	Nikkaji
83682	ChEBI
PA164748328	PharmGKB
HMDB0015284	Human Metabolome Database
sertaconazole	DailyMed
CB6701774	ChemicalBook
50051842	BindingDB
SERTACONAZOLE	DailyMed
SERTACONAZOLE	rxnorm
ERTACZO	rxnorm
SERTACONAZOLE NITRATE	rxnorm
SERTACONAZOLE	clinicaltrials
SERTACONAZOLE NITRATE	clinicaltrials
DERMOFIX	clinicaltrials
ERTACZO	clinicaltrials
ZALAIN	clinicaltrials
72W71I16EG	FDA SRS
DTXSID0048551	EPA CompTox Dashboard
2434	DrugCentral
The data in this table is sourced from UniChem at EBI.