Iberin

enlarge

Systematic / IUPAC Name: 1-Isothiocyanato-3-(methylsulfinyl)propane

ID: Reference5882

Other Names: 1-Isothiocyanato-3-methanesulfinylpropane;
1-Isothiocyanato-3-methylsulfinylpropane;
3-Isothiocyanatopropyl methyl sulfoxide;
3-Methylsulfinylpropyl isothiocyanate;
3-Methylsulphinylpropylisothiocyanate ; more

Formula: C5H9NOS2

Class: Endogenous Metabolites

Spectral Data

Iberin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/2/2016 12:27:16 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
InChI Key LELAOEBVZLPXAZ-UHFFFAOYSA-N
Canonical SMILES CS(=O)CCCN=C=S
CAS 505442
Splash
Other Names 1-Isothiocyanato-3-methanesulfinylpropane;
1-Isothiocyanato-3-methylsulfinylpropane;
3-Isothiocyanatopropyl methyl sulfoxide;
3-Methylsulfinylpropyl isothiocyanate;
3-Methylsulphinylpropylisothiocyanate;
Isothiocyanic acid, 3-(methylsulfinyl)propyl ester;
Methylsulfinylpropylisothiocyanate;
Propane, 1-isothiocyanato-3-(methylsulfinyl)-;
NSC 321801

In Other Databases

ChemSpider 10023
ChemIDPlus 000505442
HMDb HMDB06095
PubChem 10455
ChEBI CHEBI:89494