CID 44109

4-((((4-(aminosulfonyl)phenyl)methyl)amino)sulfonyl)benzoic acid

Structural Information

Molecular Formula
C14H14N2O6S2
SMILES
C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C14H14N2O6S2/c15-23(19,20)12-5-1-10(2-6-12)9-16-24(21,22)13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)(H2,15,19,20)
InChIKey
WAEASTIJRRFHPV-UHFFFAOYSA-N
Compound name
4-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.02933 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.03661 180.2
[M+Na]+ 393.01855 185.9
[M-H]- 369.02205 184.0
[M+NH4]+ 388.06315 190.2
[M+K]+ 408.99249 180.1
[M+H-H2O]+ 353.02659 172.4
[M+HCOO]- 415.02753 191.1
[M+CH3COO]- 429.04318 210.5
[M+Na-2H]- 391.00400 184.4
[M]+ 370.02878 181.5
[M]- 370.02988 181.5
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.