PubChemLite - Einecs 255-789-6 (C28H20Cl2O6S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	587.01508	230.4
[M+Na]+	608.99702	238.8
[M-H]-	585.00052	240.1
[M+NH4]+	604.04162	234.3
[M+K]+	624.97096	229.0
[M+H-H2O]+	569.00506	222.8
[M+HCOO]-	631.00600	229.8
[M+CH3COO]-	645.02165	240.7
[M+Na-2H]-	606.98247	231.0
[M]+	586.00725	237.4
[M]-	586.00835	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.01508

230.4

[M+Na]+

608.99702

238.8

[M-H]-

585.00052

240.1

[M+NH4]+

604.04162

234.3

[M+K]+

624.97096

229.0

[M+H-H2O]+

569.00506

222.8

[M+HCOO]-

631.00600

229.8

[M+CH3COO]-

645.02165

240.7

[M+Na-2H]-

606.98247

231.0

[M]+

586.00725

237.4

[M]-

586.00835

237.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 255-789-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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