CID 14955937

1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H5NO5S
SMILES
C1=CC2=C(C=C1C(=O)O)C(=O)NS2(=O)=O
InChI
InChI=1S/C8H5NO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
InChIKey
JNAXNQWQGXRBTE-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

226.98885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.99613 141.2
[M+Na]+ 249.97807 152.5
[M-H]- 225.98157 142.9
[M+NH4]+ 245.02267 162.1
[M+K]+ 265.95201 148.8
[M+H-H2O]+ 209.98611 137.6
[M+HCOO]- 271.98705 156.5
[M+CH3COO]- 286.00270 178.8
[M+Na-2H]- 247.96352 144.8
[M]+ 226.98830 143.7
[M]- 226.98940 143.7
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