CID 242777

2-(methylsulfonyl)benzothiazole

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
CS(=O)(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3
InChIKey
YZOXPLQWARQVEJ-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

379
Patents

212.99182 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99910 141.9
[M+Na]+ 235.98104 154.7
[M-H]- 211.98454 146.5
[M+NH4]+ 231.02564 163.5
[M+K]+ 251.95498 150.5
[M+H-H2O]+ 195.98908 137.4
[M+HCOO]- 257.99002 156.4
[M+CH3COO]- 272.00567 180.8
[M+Na-2H]- 233.96649 146.7
[M]+ 212.99127 147.8
[M]- 212.99237 147.8
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.