PubChemLite - 4-4'-bis(2-sulfostyryl)biphenyl (C28H22O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)

InChIKey

SQAKQVFOMMLRPR-UHFFFAOYSA-N

Compound name

2-[2-[4-[4-[2-(2-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]+	519.09303	218.6
[M+Na]+	541.07497	232.7
[M+NH4]+	536.11957	223.4
[M+K]+	557.04891	221.7
[M-H]-	517.07847	223.6
[M+Na-2H]-	539.06042	228.7
[M]+	518.08520	223.1
[M]-	518.08630	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.09303

218.6

[M+Na]+

541.07497

232.7

[M+NH4]+

536.11957

223.4

[M+K]+

557.04891

221.7

[M-H]-

517.07847

223.6

[M+Na-2H]-

539.06042

228.7

[M]+

518.08520

223.1

[M]-

518.08630

223.1

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

4-4'-bis(2-sulfostyryl)biphenyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe