Dataset

Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 60eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN118812 contains the MS2 mass spectrum of Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate with the InChIkey ZGHUDSLVQAGWEY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2
SMILES C(CCl)OP(=O)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl
InChI Key ZGHUDSLVQAGWEY-UHFFFAOYSA-N
Molecular Formula C13H24Cl6O8P2
Exact Mass 579.908 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN118812
Version
Author
Maintainer
Language
MetadataPublished 2021-08-09
Related Molecule
  • [2-[bis(2-chloroethoxy)phosphoryloxymethyl]-3-chloro-2-(chloromethyl)propyl] bis(2-chloroethyl) phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB9919893 ChemicalBook
    122728-21-6 ACToR
    38051-10-4 ACToR
    92310 PubChem
    J261.291G Nikkaji
    ZINC000095803363 ZINC
    6LVB71K8TQ FDA SRS
    SCHEMBL340340 SureChEMBL
    DTXSID8028000 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.