CID 59862514

(1,1-dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazol-5-yl)boronic acid

Structural Information

Molecular Formula
C7H6BNO5S
SMILES
B(C1=CC2=C(C=C1)S(=O)(=O)NC2=O)(O)O
InChI
InChI=1S/C7H6BNO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3,11-12H,(H,9,10)
InChIKey
QDRJBSFAXHRFQY-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

227.00597 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01325 140.8
[M+Na]+ 249.99519 151.4
[M-H]- 225.99869 141.1
[M+NH4]+ 245.03979 161.1
[M+K]+ 265.96913 147.6
[M+H-H2O]+ 210.00323 137.4
[M+HCOO]- 272.00417 154.5
[M+CH3COO]- 286.01982 176.7
[M+Na-2H]- 247.98064 144.2
[M]+ 227.00542 142.2
[M]- 227.00652 142.2
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