CID 142840

2-(methylthio)phenyl isothiocyanate

Structural Information

Molecular Formula
C8H7NS2
SMILES
CSC1=CC=CC=C1N=C=S
InChI
InChI=1S/C8H7NS2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChIKey
SIODOISHDGRELW-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

181.002 Da
Monoisotopic Mass

3.8
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

No literature data available for this compound.

Patent stripe

patents stripe