Dataset

Simetryn

This MassBank record with Accession MSBNK-UFZ-UF402104 contains the MS2 mass spectrum of Simetryn with the InChIkey MGLWZSOBALDPEK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
SMILES CCNC1=NC(SC)=NC(NCC)=N1
InChI Key MGLWZSOBALDPEK-UHFFFAOYSA-N
Molecular Formula C8H15N5S
Exact Mass 213.105 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF402104
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:02:34.636476
MetadataModified 2025-02-09T19:47:07.414423
MetadataPublished 2017-01-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
13905 PubChem
15220276 PubChem: Thomson Pharma
036180247V FDA SRS
1014-70-6 ACToR
PD011989 ProbesDrugs
510209 eMolecules
SCHEMBL67522 SureChEMBL
135705 Brenda
J3.657I Nikkaji
EAMTTE CCDC
HY-B1853 MedChemExpress
ZINC000001635501 ZINC
DTXSID8037596 EPA CompTox Dashboard
CB0232238 ChemicalBook
34976 ChEBI
CHEMBL1888800 ChEMBL
C14457 KEGG Ligand
The data in this table is sourced from UniChem at EBI.