Dataset

Forchlorfenuron

This MassBank record with Accession MSBNK-Waters-WA000267 contains the MS2 mass spectrum of Forchlorfenuron with the InChIkey GPXLRLUVLMHHIK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
SMILES	O=C(Nc(c2)cccc2)Nc(c1)cc(Cl)nc1
InChI Key	GPXLRLUVLMHHIK-UHFFFAOYSA-N
Molecular Formula	C12H10ClN3O
Exact Mass	247.051 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-WA000267
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:50:45.139888
MetadataModified	2024-01-11T22:50:45.309188
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C18604	KEGG Ligand
CHEMBL1229826	ChEMBL
535946	eMolecules
68157-60-8	ACToR
117683422	PubChem: Thomson Pharma
K62IP7463J	FDA SRS
PD063869	ProbesDrugs
SCHEMBL119685	SureChEMBL
93379	PubChem
MEPWUZ	CCDC
HMDB0252436	Human Metabolome Database
J236.162K	Nikkaji
ZINC000000402792	ZINC
HY-B1841	MedChemExpress
DTXSID1034634	EPA CompTox Dashboard
MCULE-6325790412	Mcule
81861	ChEBI
CB3343940	ChemicalBook
19360	Brenda
49228	Brenda
245	PDBe
The data in this table is sourced from UniChem at EBI.