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 212.4
[M+Na]+ 749.91992 225.9
[M-H]- 725.92342 213.3
[M+NH4]+ 744.96452 218.3
[M+K]+ 765.89386 210.4
[M+H-H2O]+ 709.92796 232.1
[M+HCOO]- 771.92890 220.4
[M+CH3COO]- 785.94455 271.1
[M+Na-2H]- 747.90537 231.4
[M]+ 726.93015 247.5
[M]- 726.93125 247.5
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.