CID 10313387

21303-50-4

Structural Information

Molecular Formula
C8H7NS2
SMILES
CC1=CC2=C(C=C1)SC(=S)N2
InChI
InChI=1S/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
InChIKey
ILDUPWKUQLPLKK-UHFFFAOYSA-N
Compound name
5-methyl-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

489
Patents

181.002 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00928 130.6
[M+Na]+ 203.99122 143.8
[M-H]- 179.99472 133.9
[M+NH4]+ 199.03582 153.3
[M+K]+ 219.96516 137.8
[M+H-H2O]+ 163.99926 126.5
[M+HCOO]- 226.00020 144.4
[M+CH3COO]- 240.01585 145.1
[M+Na-2H]- 201.97667 133.5
[M]+ 181.00145 133.6
[M]- 181.00255 133.6
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