CID 3003314

53550-91-7

Structural Information

Molecular Formula
C8H9NS2
SMILES
CSC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C8H9NS2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey
IDYRNDBLKJUGKW-UHFFFAOYSA-N
Compound name
4-methylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

183.01764 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02492 134.0
[M+Na]+ 206.00686 142.0
[M-H]- 182.01036 137.1
[M+NH4]+ 201.05146 154.0
[M+K]+ 221.98080 137.0
[M+H-H2O]+ 166.01490 128.2
[M+HCOO]- 228.01584 146.9
[M+CH3COO]- 242.03149 182.3
[M+Na-2H]- 203.99231 134.6
[M]+ 183.01709 133.6
[M]- 183.01819 133.6
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

No patent data available for this compound.