Dataset

Irgarol

This MassBank record with Accession MSBNK-Athens_Univ-AU400802 contains the MS2 mass spectrum of Irgarol with the InChIkey HDHLIWCXDDZUFH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
SMILES CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1
InChI Key HDHLIWCXDDZUFH-UHFFFAOYSA-N
Molecular Formula C11H19N5S
Exact Mass 253.136 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-Athens_Univ-AU400802
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:03:03.127614
MetadataModified 2025-02-08T18:58:03.423524
MetadataPublished 2015-12-08
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
91590 PubChem
SCHEMBL241791 SureChEMBL
15196821 PubChem: Thomson Pharma
28159-98-0 ACToR
E7B77O21GH FDA SRS
510895 eMolecules
27521280 eMolecules
CB6773951 ChemicalBook
ZINC000000900555 ZINC
C10927 KEGG Ligand
5962 ChEBI
J135.024B Nikkaji
CHEMBL3185551 ChEMBL
DTXSID3032416 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.