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

literature stripe

Patent stripe

patents stripe