CID 2723842

5-chloro-2-mercaptobenzothiazole

Structural Information

Molecular Formula
C7H4ClNS2
SMILES
C1=CC2=C(C=C1Cl)NC(=S)S2
InChI
InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
NKYDKCVZNMNZCM-UHFFFAOYSA-N
Compound name
5-chloro-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

30
References

1803
Patents

200.94737 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.95465 132.8
[M+Na]+ 223.93659 146.9
[M-H]- 199.94009 136.3
[M+NH4]+ 218.98119 155.5
[M+K]+ 239.91053 139.8
[M+H-H2O]+ 183.94463 129.7
[M+HCOO]- 245.94557 142.4
[M+CH3COO]- 259.96122 147.3
[M+Na-2H]- 221.92204 135.8
[M]+ 200.94682 137.1
[M]- 200.94792 137.1
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