CID 11989

2-(methylthio)benzothiazole

Structural Information

Molecular Formula
C8H7NS2
SMILES
CSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChIKey
UTBVIMLZIRIFFR-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

23
References

1659
Patents

181.002 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.009276 130.8
[M+Na]+ 203.991218 143.4
[M-H]- 179.994724 135.3
[M+NH4]+ 199.035823 154.0
[M+K]+ 219.965158 139.1
[M+H-H2O]+ 163.999260 126.1
[M+HCOO]- 226.000201 146.1
[M+CH3COO]- 240.015851 145.7
[M+Na-2H]- 201.976666 134.8
[M]+ 181.00145142 135.9
[M]- 181.00254858 135.9
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