Dataset

Neburon

This MassBank record with Accession MSBNK-Eawag-EQ01128454 contains the MS2 mass spectrum of Neburon with the InChIkey CCGPUGMWYLICGL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
SMILES CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
InChI Key CCGPUGMWYLICGL-UHFFFAOYSA-N
Molecular Formula C12H16Cl2N2O
Exact Mass 274.064 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-EQ01128454
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:57:16.129345
MetadataModified 2025-02-09T10:00:37.471142
MetadataPublished 2023-04-27
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-2299860522 Mcule
500937 eMolecules
11145 PubChem
4MXN71654X FDA SRS
16228662 PubChem: Thomson Pharma
SCHEMBL27181 SureChEMBL
555-37-3 ACToR
C11188 KEGG Ligand
CHEMBL75410 ChEMBL
SCHEMBL22130354 SureChEMBL
DTXSID4042200 EPA CompTox Dashboard
J1.619E Nikkaji
7491 ChEBI
ZINC000001532184 ZINC
The data in this table is sourced from UniChem at EBI.