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

79
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 132.6
[M+Na]+ 203.99122 141.9
[M-H]- 179.99472 137.9
[M+NH4]+ 199.03582 153.9
[M+K]+ 219.96516 137.2
[M+H-H2O]+ 163.99926 126.7
[M+HCOO]- 226.00020 149.0
[M+CH3COO]- 240.01585 183.2
[M+Na-2H]- 201.97667 135.6
[M]+ 181.00145 135.0
[M]- 181.00255 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