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
2
Annotation Hits

0
References

66
Patents

181.002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.009276 132.6
[M+Na]+ 203.991218 141.9
[M-H]- 179.994724 137.9
[M+NH4]+ 199.035823 153.9
[M+K]+ 219.965158 137.2
[M+H-H2O]+ 163.999260 126.7
[M+HCOO]- 226.000201 149.0
[M+CH3COO]- 240.015851 183.2
[M+Na-2H]- 201.976666 135.6
[M]+ 181.00145142 135.0
[M]- 181.00254858 135.0
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