CID 135850427

Einecs 276-918-2

Structural Information

Molecular Formula
C29H22N4O5S
SMILES
C1=CC=C(C=C1)NC2=C(C3=CC=CC=C3C=C2)N=NC4=C(C=CC(=C4)S(=O)(=O)NC5=CC=CC(=C5)C(=O)O)O
InChI
InChI=1S/C29H22N4O5S/c34-27-16-14-23(39(37,38)33-22-11-6-8-20(17-22)29(35)36)18-26(27)31-32-28-24-12-5-4-7-19(24)13-15-25(28)30-21-9-2-1-3-10-21/h1-18,30,33-34H,(H,35,36)
InChIKey
AIWCECSUMIYGTP-UHFFFAOYSA-N
Compound name
3-[[3-[(2-anilinonaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

538.1311 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.13838 223.4
[M+Na]+ 561.12032 236.7
[M+NH4]+ 556.16492 228.7
[M+K]+ 577.09426 227.2
[M-H]- 537.12382 232.7
[M+Na-2H]- 559.10577 235.3
[M]+ 538.13055 228.3
[M]- 538.13165 228.3
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.