Dataset

Isophorone diisocyanate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU506702 contains the MS2 mass spectrum of Isophorone diisocyanate with the InChIkey NIMLQBUJDJZYEJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
SMILES CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C
InChI Key NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Molecular Formula C12H18N2O2
Exact Mass 222.137 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-Athens_Univ-AU506702
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MetadataPublished 2021-04-20
Related Molecule
  • 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1509442 ChEMBL
    53214 ChEBI
    DTXSID0023826 EPA CompTox Dashboard
    43B0856528 FDA SRS
    HMDB0253670 Human Metabolome Database
    J53.651B Nikkaji
    53880-05-0 ACToR
    101701-80-8 ACToR
    169132 PubChem
    14797989 PubChem: Thomson Pharma
    4098-71-9 ACToR
    497265 eMolecules
    CB4130253 ChemicalBook
    MCULE-9344603023 Mcule
    SCHEMBL15846 SureChEMBL
    The data in this table is sourced from UniChem at EBI.