CID 44110

62646-44-0

Structural Information

Molecular Formula
C13H13N3O8S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NNS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C13H13N3O8S3/c14-25(19,20)10-4-6-11(7-5-10)26(21,22)15-16-27(23,24)12-3-1-2-9(8-12)13(17)18/h1-8,15-16H,(H,17,18)(H2,14,19,20)
InChIKey
KQGIECCWAJZCSV-UHFFFAOYSA-N
Compound name
3-[[(4-sulfamoylphenyl)sulfonylamino]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.98648 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.99376 194.1
[M+Na]+ 457.97570 197.5
[M-H]- 433.97920 195.6
[M+NH4]+ 453.02030 199.8
[M+K]+ 473.94964 190.2
[M+H-H2O]+ 417.98374 185.6
[M+HCOO]- 479.98468 199.2
[M+CH3COO]- 494.00033 221.4
[M+Na-2H]- 455.96115 202.4
[M]+ 434.98593 193.5
[M]- 434.98703 193.5
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

No patent data available for this compound.