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
1
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]+ 674.03158 246.4
[M+Na]+ 696.01352 244.9
[M-H]- 672.01702 255.2
[M+NH4]+ 691.05812 241.7
[M+K]+ 711.98746 234.6
[M+H-H2O]+ 656.02156 237.2
[M+HCOO]- 718.02250 255.6
[M+CH3COO]- 732.03815 262.1
[M+Na-2H]- 693.99897 263.2
[M]+ 673.02375 246.0
[M]- 673.02485 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.