CID 5129045

5-(4-chlorophenyl)-1,3,4-thiadiazole-2-thiol

Structural Information

Molecular Formula
C8H5ClN2S2
SMILES
C1=CC(=CC=C1C2=NNC(=S)S2)Cl
InChI
InChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKey
NGMTZWFKSLNRMT-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

227.95827 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.96555 141.1
[M+Na]+ 250.94749 153.9
[M-H]- 226.95099 145.2
[M+NH4]+ 245.99209 160.0
[M+K]+ 266.92143 146.4
[M+H-H2O]+ 210.95553 136.1
[M+HCOO]- 272.95647 149.4
[M+CH3COO]- 286.97212 154.2
[M+Na-2H]- 248.93294 141.5
[M]+ 227.95772 143.2
[M]- 227.95882 143.2
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