CID 1486522

4-hydroxy-1h-1,2-benzisothiazole-1,1,3(2h)-trione

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=CC(=C2C(=C1)S(=O)(=O)NC2=O)O
InChI
InChI=1S/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10)
InChIKey
XAPBTHFURNHTFN-UHFFFAOYSA-N
Compound name
4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

78
Patents

198.99393 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00121 138.4
[M+Na]+ 221.98315 149.2
[M+NH4]+ 217.02775 146.9
[M+K]+ 237.95709 142.9
[M-H]- 197.98665 137.4
[M+Na-2H]- 219.96860 142.6
[M]+ 198.99338 139.9
[M]- 198.99448 139.9
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