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

368
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

literature stripe

Patent stripe

patents stripe