Dataset

Neocuproine

This MassBank record with Accession MSBNK-RIKEN-PR301455 contains the MS2 mass spectrum of Neocuproine with the InChIkey IYRGXJIJGHOCFS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
SMILES CC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C1
InChI Key IYRGXJIJGHOCFS-UHFFFAOYSA-N
Molecular Formula C14H12N2
Exact Mass 208.264 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301455
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:25.888421
MetadataModified 2024-01-11T20:42:26.036728
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
65237 PubChem
PD011780 ProbesDrugs
8E7D2SH3BV FDA SRS
LSM-19991 LINCS
SCHEMBL124563 SureChEMBL
303136-82-5 ACToR
484-11-7 ACToR
15195686 PubChem: Thomson Pharma
HMDB0255520 Human Metabolome Database
MCULE-3651567163 Mcule
J5.993E Nikkaji
QQQACY CCDC
ZINC000000119332 ZINC
91222 ChEBI
DTXSID5060065 EPA CompTox Dashboard
64740 BindingDB
CB2293909 ChemicalBook
16736 Brenda
43051 Brenda
98136 Brenda
4845 Brenda
CB0429520 ChemicalBook
CHEMBL375781 ChEMBL
592480 eMolecules
The data in this table is sourced from UniChem at EBI.