CID 11970630

Einecs 277-992-9

Structural Information

Molecular Formula
C26H19N5O11S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N5O11S3/c32-31(33)23-12-4-18(26(16-23)45(40,41)42)2-1-17-3-5-22(15-25(17)44(37,38)39)30-29-20-8-6-19(7-9-20)27-28-21-10-13-24(14-11-21)43(34,35)36/h1-16H,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b2-1+,28-27?,30-29?
InChIKey
QPLRASDUJNIQQO-MTGQAJCSSA-N
Compound name
2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

673.0243 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.031576 246.4
[M+Na]+ 696.013518 244.9
[M-H]- 672.017024 255.2
[M+NH4]+ 691.058123 241.7
[M+K]+ 711.987458 234.6
[M+H-H2O]+ 656.021560 237.2
[M+HCOO]- 718.022501 255.6
[M+CH3COO]- 732.038151 262.1
[M+Na-2H]- 693.998966 263.2
[M]+ 673.02375142 246.0
[M]- 673.02484858 246.0
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.