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 221.1
[M+Na]+ 561.12032 225.2
[M-H]- 537.12382 233.4
[M+NH4]+ 556.16492 224.7
[M+K]+ 577.09426 219.9
[M+H-H2O]+ 521.12836 209.0
[M+HCOO]- 583.12930 239.7
[M+CH3COO]- 597.14495 227.6
[M+Na-2H]- 559.10577 228.5
[M]+ 538.13055 222.8
[M]- 538.13165 222.8
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.