CID 457626

4-[({4-[(1,4-dioxo-2-naphthyl)amino]phenyl}sulfonyl)amino]benzoic acid

Structural Information

Molecular Formula
C23H16N2O6S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H16N2O6S/c26-21-13-20(22(27)19-4-2-1-3-18(19)21)24-15-9-11-17(12-10-15)32(30,31)25-16-7-5-14(6-8-16)23(28)29/h1-13,24-25H,(H,28,29)
InChIKey
RVRUZNLRMIIBDC-UHFFFAOYSA-N
Compound name
4-[[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.0729 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08018 200.2
[M+Na]+ 471.06212 206.3
[M-H]- 447.06562 209.1
[M+NH4]+ 466.10672 208.1
[M+K]+ 487.03606 201.1
[M+H-H2O]+ 431.07016 190.7
[M+HCOO]- 493.07110 215.6
[M+CH3COO]- 507.08675 231.8
[M+Na-2H]- 469.04757 204.8
[M]+ 448.07235 201.9
[M]- 448.07345 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.