Dataset

Isopropalin

This MassBank record with Accession MSBNK-Eawag-EQ01137804 contains the MS2 mass spectrum of Isopropalin with the InChIkey NEKOXWSIMFDGMA-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]
InChI Key NEKOXWSIMFDGMA-UHFFFAOYSA-N
Molecular Formula C15H23N3O4
Exact Mass 309.169 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-EQ01137804
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:21:50.748749
MetadataModified 2025-02-09T10:10:25.316494
MetadataPublished 2023-04-27
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
82189 ChEBI
DTXSID8024157 EPA CompTox Dashboard
CB1308949 ChemicalBook
CHEMBL1256728 ChEMBL
C19063 KEGG Ligand
31216687 eMolecules
14752109 PubChem: Thomson Pharma
52GZD1I41N FDA SRS
36606 PubChem
33820-53-0 ACToR
SCHEMBL55296 SureChEMBL
ZINC000005315733 ZINC
The data in this table is sourced from UniChem at EBI.