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2-(Methylthio)phenylisothiocyanate
SpectraBase Compound ID 1qClvDxIHMP
InChI InChI=1S/C8H7NS2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChIKey SIODOISHDGRELW-UHFFFAOYSA-N
Mol Weight 181.27 g/mol
Molecular Formula C8H7NS2
Exact Mass 181.001992 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JHbT0lqcz5c
Name 2-(Methylthio)phenylisothiocyanate
CAS Registry Number 51333-75-6
Classification Chemical
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 181.001991577 u
Formula C8H7NS2
InChI InChI=1S/C8H7NS2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChIKey SIODOISHDGRELW-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 181.271 g/mol
Nominal Mass 181 u
Quality 910
Retention Index 1292
SMILES C1(=C(C=CC=C1)SC)N=C=S
SPLASH splash10-001j-3900000000-d8ab9ad3b82eb061a1d4
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 2-(Methylmercapto)benzothiazole 1-Isothiocyanato-2-methylsulfanyl-benzene
Technique GC/MS
Wiley ID DD2024_004678