Phenethyl isothiocyanate
3206
Reference
Phenethyl isothiocyanate Structure
Systematic / IUPAC Name: 2-Isothiocyanatoethylbenzene
ID: Reference3206
Other Names:
β-Phenethyl isothiocyanate;
β-Phenylethyl isothiocyanate;
(2-Isothiocyanatoethyl)benzene;
1-(2-Isothiocyanatoethyl)benzene;
2-Phenylethanisothiocyanate
; more
Formula: C9H9NS
Class: Endogenous Metabolites Excipients/Additives/Colorants
Spectral Data
Phenethyl isothiocyanate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 1 |
| No. of Spectra | 117 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | APCI |
| Analyzers | FT |
| Last Modification | 10/29/2015 3:41:05 PM |
Identificators
| InChI | InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 |
| InChI Key | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCN=C=S |
| CAS | 2257092 |
| Splash | |
| Other Names |
β-Phenethyl isothiocyanate; β-Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; 1-(2-Isothiocyanatoethyl)benzene; 2-Phenylethanisothiocyanate; 2-Phenylethyl isothiocyanate; Benzene, (2-isothiocyanatoethyl)-; Isothiocyanic acid β-phenylethyl ester; Isothiocyanic acid, phenethyl ester; Phenylethyl mustard oil; PEITC |
In Other Databases
| HMDb | HMDB38445 |
| ChEBI | CHEBI:351346 |
| ChemIDPlus | 002257092 |
| ChemSpider | 15870 |
| PubChem | 16741 |
| Wikipedia | Phenethyl_isothiocyanate |