CID 160634

Einecs 219-303-6

Structural Information

Molecular Formula
C25H15Cl2N5O11S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC5=C(C=C4)N=C(C(=N5)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C25H15Cl2N5O11S3/c26-23-24(27)29-16-8-11(5-6-14(16)28-23)25(34)30-17-10-13(44(35,36)37)7-12-9-19(46(41,42)43)21(22(33)20(12)17)32-31-15-3-1-2-4-18(15)45(38,39)40/h1-10,33H,(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
IGLQMSRODDHLSF-UHFFFAOYSA-N
Compound name
5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

726.9307 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.93798 201.5
[M+Na]+ 749.91992 208.7
[M+NH4]+ 744.96452 205.8
[M+K]+ 765.89386 209.4
[M-H]- 725.92342 200.2
[M+Na-2H]- 747.90537 226.3
[M]+ 726.93015 203.6
[M]- 726.93125 203.6
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.