CID 292326

2-methyl-1,2-benzisothiazole-3(2h)-thione

Structural Information

Molecular Formula
C8H7NS2
SMILES
CN1C(=S)C2=CC=CC=C2S1
InChI
InChI=1S/C8H7NS2/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
InChIKey
RHJDOWRMOQVRAU-UHFFFAOYSA-N
Compound name
2-methyl-1,2-benzothiazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

181.002 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00928 130.6
[M+Na]+ 203.99122 144.2
[M-H]- 179.99472 135.4
[M+NH4]+ 199.03582 154.0
[M+K]+ 219.96516 139.2
[M+H-H2O]+ 163.99926 126.1
[M+HCOO]- 226.00020 145.9
[M+CH3COO]- 240.01585 145.8
[M+Na-2H]- 201.97667 133.8
[M]+ 181.00145 135.4
[M]- 181.00255 135.4
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

patents stripe