CID 3720080

4-(4-chlorophenyl)-1,3-thiazole-2-thiol

Structural Information

Molecular Formula
C9H6ClNS2
SMILES
C1=CC(=CC=C1C2=CSC(=S)N2)Cl
InChI
InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey
LXFBSCKJEIVRGP-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

44
Patents

226.96301 Da
Monoisotopic Mass

3.1
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

patents stripe