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
2
Annotation Hits

0
References

102
Patents

181.002 Da
Monoisotopic Mass

3.8
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

No literature data available for this compound.

Patent stripe

patents stripe