CID 57106651

Schembl9814710

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=CC2=C(C=C1O)S(=O)(=O)NC2=O
InChI
InChI=1S/C7H5NO4S/c9-4-1-2-5-6(3-4)13(11,12)8-7(5)10/h1-3,9H,(H,8,10)
InChIKey
DUVJEMBTGGPDNX-UHFFFAOYSA-N
Compound name
6-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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 134.7
[M+Na]+ 221.98315 146.8
[M-H]- 197.98665 136.6
[M+NH4]+ 217.02775 157.1
[M+K]+ 237.95709 142.8
[M+H-H2O]+ 181.99119 131.1
[M+HCOO]- 243.99213 151.0
[M+CH3COO]- 258.00778 173.4
[M+Na-2H]- 219.96860 139.5
[M]+ 198.99338 136.7
[M]- 198.99448 136.7
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