CID 4587632

745029-05-4

Structural Information

Molecular Formula
C20H16N2O8S2
SMILES
C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C20H16N2O8S2/c23-19(24)13-5-3-7-15(11-13)31(27,28)21-14-6-4-8-16(12-14)32(29,30)22-18-10-2-1-9-17(18)20(25)26/h1-12,21-22H,(H,23,24)(H,25,26)
InChIKey
HXSRDGFHBVLOBK-UHFFFAOYSA-N
Compound name
2-[[3-[(3-carboxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.03482 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.04210 203.4
[M+Na]+ 499.02404 207.0
[M-H]- 475.02754 209.0
[M+NH4]+ 494.06864 207.8
[M+K]+ 514.99798 201.7
[M+H-H2O]+ 459.03208 194.5
[M+HCOO]- 521.03302 212.6
[M+CH3COO]- 535.04867 229.1
[M+Na-2H]- 497.00949 208.7
[M]+ 476.03427 205.3
[M]- 476.03537 205.3
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.