CID 135853983

Einecs 286-586-0

Structural Information

Molecular Formula
C28H20N6O9S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=CC=C(C=C5)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N6O9S2/c35-21-8-5-19(6-9-21)31-33-26-14-13-25(23-11-10-22(16-24(23)26)44(38,39)40)32-30-18-3-1-17(2-4-18)29-27-12-7-20(34(36)37)15-28(27)45(41,42)43/h1-16,29,35H,(H,38,39,40)(H,41,42,43)
InChIKey
LIHFJPAFQUMRTA-UHFFFAOYSA-N
Compound name
8-[(4-hydroxyphenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.0733 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.08058 229.8
[M+Na]+ 671.06252 240.0
[M+NH4]+ 666.10712 232.1
[M+K]+ 687.03646 236.6
[M-H]- 647.06602 238.1
[M+Na-2H]- 669.04797 257.6
[M]+ 648.07275 234.0
[M]- 648.07385 234.0
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.