Dataset

Cyclothiazide

This MassBank record with Accession MSBNK-Waters-WA000844 contains the MS mass spectrum of Cyclothiazide with the InChIkey BOCUKUHCLICSIY-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
SMILES	Clc(c4)c(cc(c43)S(=O)(=O)NC(N3)C(C1)C(C=2)CC(C2)1)S(N)(=O)=O
InChI Key	BOCUKUHCLICSIY-UHFFFAOYSA-N
Molecular Formula	C14H16ClN3O4S2
Exact Mass	389.027 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000844
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:46:08.286963
MetadataModified	2025-02-09T20:27:13.945545
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2910	PubChem
PD001015	ProbesDrugs
SCHEMBL121096	SureChEMBL
2259-96-3	ACToR
LSM-4421	LINCS
536638	eMolecules
HMDB0014744	Human Metabolome Database
PA449168	PharmGKB
761	DrugCentral
CB6123851	ChemicalBook
50192229	BindingDB
4167	Guide to Pharmacology
DTXSID3022871	EPA CompTox Dashboard
CYCLOTHIAZIDE	rxnorm
P71U09G5BW	FDA SRS
J3.702H	Nikkaji
C12685	KEGG Ligand
CHEMBL61593	ChEMBL
31448	ChEBI
DB00606	DrugBank
The data in this table is sourced from UniChem at EBI.