CID 86008

16473-79-3

Structural Information

Molecular Formula
C28H20N4O16S4
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C28H20N4O16S4/c33-31(34)23-11-7-19(27(15-23)51(43,44)45)3-1-17-5-9-21(13-25(17)49(37,38)39)29-30-22-10-6-18(26(14-22)50(40,41)42)2-4-20-8-12-24(32(35)36)16-28(20)52(46,47)48/h1-16H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
UYTCJBFOLUYGBH-UHFFFAOYSA-N
Compound name
2-[2-(4-nitro-2-sulfophenyl)ethenyl]-5-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

795.9757 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.98298 221.5
[M+Na]+ 818.96492 234.9
[M-H]- 794.96842 230.2
[M+NH4]+ 814.00952 231.0
[M+K]+ 834.93886 222.4
[M+H-H2O]+ 778.97296 212.9
[M+HCOO]- 840.97390 232.8
[M+CH3COO]- 854.98955 260.3
[M+Na-2H]- 816.95037 260.1
[M]+ 795.97515 277.7
[M]- 795.97625 277.7
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.