CID 3009195

2-(phenoxathiin-2-ylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C19H13NO5S2
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NC2=CC3=C(C=C2)OC4=CC=CC=C4S3
InChI
InChI=1S/C19H13NO5S2/c21-19(22)13-5-1-4-8-18(13)27(23,24)20-12-9-10-15-17(11-12)26-16-7-3-2-6-14(16)25-15/h1-11,20H,(H,21,22)
InChIKey
HLWZPJOXFABBFJ-UHFFFAOYSA-N
Compound name
2-(phenoxathiin-2-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.02353 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.03081 183.5
[M+Na]+ 422.01275 190.9
[M-H]- 398.01625 190.2
[M+NH4]+ 417.05735 194.2
[M+K]+ 437.98669 186.2
[M+H-H2O]+ 382.02079 176.5
[M+HCOO]- 444.02173 191.9
[M+CH3COO]- 458.03738 192.6
[M+Na-2H]- 419.99820 191.4
[M]+ 399.02298 187.0
[M]- 399.02408 187.0
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.