Dataset

Molinate

This MassBank record with Accession MSBNK-AGILENT-AG000043 contains the MS2 mass spectrum of Molinate with the InChIkey DEDOPGXGGQYYMW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
SMILES CCSC(=O)N1CCCCCC1
InChI Key DEDOPGXGGQYYMW-UHFFFAOYSA-N
Molecular Formula C9H17NOS
Exact Mass 187.103 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000043
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:28:55.685448
MetadataModified 2024-01-11T09:28:55.829586
MetadataPublished 2023-02-17
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1865916 ChEMBL
C11086 KEGG Ligand
31216724 eMolecules
15438130 PubChem: Thomson Pharma
2212-67-1 ACToR
68N5G08DJQ FDA SRS
J1.802C Nikkaji
16653 PubChem
SCHEMBL63895 SureChEMBL
CB4768126 ChemicalBook
62795 Brenda
ZINC000004098992 ZINC
DTXSID6024206 EPA CompTox Dashboard
6964 ChEBI
The data in this table is sourced from UniChem at EBI.