CID 173431

Einecs 278-261-7

Structural Information

Molecular Formula
C33H20N4O10S2
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N
InChI
InChI=1S/C33H18N4O10S2/c34-36-24-15-12-19-21(30(24)40)8-4-10-27(19)48(42,43)46-32-23(29(39)18-6-2-1-3-7-18)14-17-26(38)33(32)47-49(44,45)28-11-5-9-22-20(28)13-16-25(37-35)31(22)41/h1-17H,(H-2,38,39,40,41)/p+2
InChIKey
MIGLKUWUWVDVCY-UHFFFAOYSA-P
Compound name
5-[6-benzoyl-2-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy-3-hydroxyphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

696.0621 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.06938 283.6
[M+Na]+ 719.05132 290.2
[M-H]- 695.05482 288.7
[M+NH4]+ 714.09592 280.6
[M+K]+ 735.02526 277.1
[M+H-H2O]+ 679.05936 268.5
[M+HCOO]- 741.06030 283.2
[M+CH3COO]- 755.07595 262.3
[M+Na-2H]- 717.03677 286.3
[M]+ 696.06155 277.6
[M]- 696.06265 277.6
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.