CID 80869

Einecs 229-124-5

Structural Information

Molecular Formula
C24H17Cl2N3O9S2
SMILES
COC1=CC=CC=C1N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=C(C=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C24H17Cl2N3O9S2/c1-38-18-5-3-2-4-16(18)28-29-22-20(40(35,36)37)11-14-19(39(32,33)34)9-8-17(21(14)23(22)30)27-24(31)13-7-6-12(25)10-15(13)26/h2-11,30H,1H3,(H,27,31)(H,32,33,34)(H,35,36,37)
InChIKey
DKDDANDQYBDKEG-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorobenzoyl)amino]-5-hydroxy-6-[(2-methoxyphenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.97833 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.98561 235.7
[M+Na]+ 647.96755 246.7
[M+NH4]+ 643.01215 238.4
[M+K]+ 663.94149 239.0
[M-H]- 623.97105 238.8
[M+Na-2H]- 645.95300 242.0
[M]+ 624.97778 239.3
[M]- 624.97888 239.3
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.