CID 697993

2-mercaptobenzothiazole

Structural Information

Molecular Formula
C7H5NS2
SMILES
C1=CC=C2C(=C1)NC(=S)S2
InChI
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey
YXIWHUQXZSMYRE-UHFFFAOYSA-N
Compound name
3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

353
References

121441
Patents

166.98634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.99362 126.5
[M+Na]+ 189.97556 139.4
[M-H]- 165.97906 129.7
[M+NH4]+ 185.02016 149.5
[M+K]+ 205.94950 133.7
[M+H-H2O]+ 149.98360 122.4
[M+HCOO]- 211.98454 140.8
[M+CH3COO]- 226.00019 141.1
[M+Na-2H]- 187.96101 130.6
[M]+ 166.98579 128.8
[M]- 166.98689 128.8
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