CID 110061

68334-66-7

Structural Information

Molecular Formula
C7H5NO6S2
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)NS2(=O)=O
InChI
InChI=1S/C7H5NO6S2/c9-7-6-4(15(10,11)8-7)2-1-3-5(6)16(12,13)14/h1-3H,(H,8,9)(H,12,13,14)
InChIKey
YTFXRXPSWMORAW-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-1,2-benzothiazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.95584 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.96312 150.1
[M+Na]+ 285.94506 161.7
[M-H]- 261.94856 151.2
[M+NH4]+ 280.98966 169.4
[M+K]+ 301.91900 156.9
[M+H-H2O]+ 245.95310 147.4
[M+HCOO]- 307.95404 159.9
[M+CH3COO]- 321.96969 181.8
[M+Na-2H]- 283.93051 155.3
[M]+ 262.95529 154.1
[M]- 262.95639 154.1
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.