Dataset

Isophorone diisocyanate

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

Chemical Info

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
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:11:29.685449
MetadataModified 2025-02-08T19:04:18.271655
MetadataPublished 2021-04-20
Related Molecule
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.