CID 3005888

3(2h)-isothiazolethione, 5-(4-chlorophenyl)-

Structural Information

Molecular Formula
C9H6ClNS2
SMILES
C1=CC(=CC=C1C2=CC(=S)NS2)Cl
InChI
InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-9(12)11-13-8/h1-5H,(H,11,12)
InChIKey
GPWYZWXLWFVYAD-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1,2-thiazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.96301 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.97029 142.0
[M+Na]+ 249.95223 154.3
[M-H]- 225.95573 147.4
[M+NH4]+ 244.99683 162.3
[M+K]+ 265.92617 146.7
[M+H-H2O]+ 209.96027 137.6
[M+HCOO]- 271.96121 151.2
[M+CH3COO]- 285.97686 155.4
[M+Na-2H]- 247.93768 142.2
[M]+ 226.96246 144.1
[M]- 226.96356 144.1
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

No patent data available for this compound.