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

94
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 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

No literature data available for this compound.

Patent stripe

patents stripe