CID 6441005

42380-62-1

Structural Information

Molecular Formula
C28H20Cl2O6S2
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=C(C=C2)Cl)S(=O)(=O)O)C3=CC=C(C=C3)/C=C/C4=CC(=C(C=C4)Cl)S(=O)(=O)O
InChI
InChI=1S/C28H20Cl2O6S2/c29-25-15-9-21(17-27(25)37(31,32)33)3-1-19-5-11-23(12-6-19)24-13-7-20(8-14-24)2-4-22-10-16-26(30)28(18-22)38(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)/b3-1+,4-2+
InChIKey
ZILZQZGAJNDJIY-ZPUQHVIOSA-N
Compound name
2-chloro-5-[(E)-2-[4-[4-[(E)-2-(4-chloro-3-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

482
Patents

586.0078 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.01508 236.5
[M+Na]+ 608.99702 252.3
[M+NH4]+ 604.04162 241.5
[M+K]+ 624.97096 239.8
[M-H]- 585.00052 241.5
[M+Na-2H]- 606.98247 245.4
[M]+ 586.00725 241.8
[M]- 586.00835 241.8
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

patents stripe