CID 166076

64863-81-6

Structural Information

Molecular Formula
C22H18N4O6S2
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H18N4O6S2/c23-19-11-6-14-12-18(34(30,31)32)13-20(27)21(14)22(19)25-24-15-7-9-17(10-8-15)33(28,29)26-16-4-2-1-3-5-16/h1-13,26-27H,23H2,(H,30,31,32)
InChIKey
XPOZNKGQILTOKO-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

498.06677 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.07405 209.2
[M+Na]+ 521.05599 215.2
[M-H]- 497.05949 217.7
[M+NH4]+ 516.10059 215.0
[M+K]+ 537.02993 209.0
[M+H-H2O]+ 481.06403 199.5
[M+HCOO]- 543.06497 222.9
[M+CH3COO]- 557.08062 243.5
[M+Na-2H]- 519.04144 218.9
[M]+ 498.06622 211.8
[M]- 498.06732 211.8
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.