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
11
Annotation Hits

353
References

128112
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.