CID 135418505

Direct yellow 4 free acid

Structural Information

Molecular Formula
C26H20N4O8S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C26H20N4O8S2/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20/h1-16,31-32H,(H,33,34,35)(H,36,37,38)/b2-1+,29-27?,30-28?
InChIKey
HNJRBCJUHORNHV-CJEIWIIRSA-N
Compound name
5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

557
Patents

580.07227 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.07955 227.8
[M+Na]+ 603.06149 237.7
[M+NH4]+ 598.10609 230.0
[M+K]+ 619.03543 229.9
[M-H]- 579.06499 233.5
[M+Na-2H]- 601.04694 237.6
[M]+ 580.07172 231.3
[M]- 580.07282 231.3
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

patents stripe