CID 12971700

Schembl3525400

Structural Information

Molecular Formula
C7H5NO5S
SMILES
C1=CC2=C(C=C1C(=O)O)NS(=O)(=O)O2
InChI
InChI=1S/C7H5NO5S/c9-7(10)4-1-2-6-5(3-4)8-14(11,12)13-6/h1-3,8H,(H,9,10)
InChIKey
VQTANKVTKIMFBF-UHFFFAOYSA-N
Compound name
2,2-dioxo-3H-1,2lambda6,3-benzoxathiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

214.98885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.99613 140.9
[M+Na]+ 237.97807 150.9
[M+NH4]+ 233.02267 148.6
[M+K]+ 253.95201 146.2
[M-H]- 213.98157 140.5
[M+Na-2H]- 235.96352 144.2
[M]+ 214.98830 142.5
[M]- 214.98940 142.5
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