CID 12971700

2,2-dioxo-3h-1,2lambda6,3-benzoxathiazole-5-carboxylic acid

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

14
Patents

214.98885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.996126 137.4
[M+Na]+ 237.978068 148.2
[M-H]- 213.981574 139.7
[M+NH4]+ 233.022673 157.5
[M+K]+ 253.952008 146.3
[M+H-H2O]+ 197.986110 133.7
[M+HCOO]- 259.987051 152.2
[M+CH3COO]- 274.002701 175.5
[M+Na-2H]- 235.963516 142.8
[M]+ 214.98830142 140.4
[M]- 214.98939858 140.4
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