Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C26H28BrN/c1-25(2,3)17-7-13-23-21(15-17)22-16-18(26(4,5)6)8-14-24(22)28(23)20-11-9-19(27)10-12-20/h7-16H,1-6H3
SMILES Brc1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI Key LAHSPJHDQUQBTB-UHFFFAOYSA-N
Molecular Formula C26H28BrN
Exact Mass 434.411 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LAHSPJHDQUQBTB-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source https://www.chemotion-repository.net/inchikey/LAHSPJHDQUQBTB-UHFFFAOYSA-N/CHMO0000470.1
Version
Author Steffen Otterbach
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:58:14.663415
MetadataModified 2024-09-08T01:58:14.663420
MetadataPublished 2023-11-13
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL4369118 SureChEMBL
57604191 PubChem
CB72457296 ChemicalBook
J1.865.124F Nikkaji
ZINC000090549590 ZINC
OCACEC CCDC
DTXSID50727295 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.