CID 142841

3-(methylthio)phenyl isothiocyanate

Structural Information

Molecular Formula
C8H7NS2
SMILES
CSC1=CC=CC(=C1)N=C=S
InChI
InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChIKey
IHKAGFVCXPFGRP-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

181.002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00928 135.4
[M+Na]+ 203.99122 147.8
[M+NH4]+ 199.03582 145.5
[M+K]+ 219.96516 136.4
[M-H]- 179.99472 139.5
[M+Na-2H]- 201.97667 142.2
[M]+ 181.00145 139.3
[M]- 181.00255 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe