Dataset

Hexaconazole

This MassBank record with Accession MSBNK-Eawag-EQ01127109 contains the MS2 mass spectrum of Hexaconazole with the InChIkey STMIIPIFODONDC-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
SMILES CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI Key STMIIPIFODONDC-UHFFFAOYSA-N
Molecular Formula C14H17Cl2N3O
Exact Mass 313.075 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01127109
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:44:05.641970
MetadataModified 2025-02-09T09:55:20.486925
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
66461 PubChem
14825822 PubChem: Thomson Pharma
103556-63-4 ACToR
hexaconazole Atlas
79983-71-4 ACToR
PD063824 ProbesDrugs
499804 eMolecules
CB5427475 ChemicalBook
24380 Brenda
SCHEMBL21992 SureChEMBL
C18466 KEGG Ligand
CHEMBL1898860 ChEMBL
83711 ChEBI
SX9R3X1FQV FDA SRS
HY-A0278 MedChemExpress
DTXSID4034653 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.