CID 176328

Einecs 269-300-9

Structural Information

Molecular Formula
C25H23N3O9S3
SMILES
CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O)C
InChI
InChI=1S/C25H23N3O9S3/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37)
InChIKey
MWDUEPHZKQHPEF-UHFFFAOYSA-N
Compound name
8-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

605.05963 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.06691 234.1
[M+Na]+ 628.04885 237.2
[M-H]- 604.05235 240.6
[M+NH4]+ 623.09345 235.1
[M+K]+ 644.02279 232.0
[M+H-H2O]+ 588.05689 224.3
[M+HCOO]- 650.05783 239.0
[M+CH3COO]- 664.07348 258.2
[M+Na-2H]- 626.03430 245.7
[M]+ 605.05908 239.7
[M]- 605.06018 239.7
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.