PubChemLite - 4,4'-bis[(4-ethoxyphenyl)azo]stilbene-2,2'-disulphonic acid (C30H28N4O8S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5+,33-31?,34-32?

InChIKey

AVERNFJXXRIVQN-XSDYUOFFSA-N

Compound name

5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]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]+	637.14208	249.7
[M+Na]+	659.12402	253.1
[M-H]-	635.12752	262.5
[M+NH4]+	654.16862	249.9
[M+K]+	675.09796	248.0
[M+H-H2O]+	619.13206	236.2
[M+HCOO]-	681.13300	266.1
[M+CH3COO]-	695.14865	271.3
[M+Na-2H]-	657.10947	256.4
[M]+	636.13425	258.2
[M]-	636.13535	258.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.14208

249.7

[M+Na]+

659.12402

253.1

[M-H]-

635.12752

262.5

[M+NH4]+

654.16862

249.9

[M+K]+

675.09796

248.0

[M+H-H2O]+

619.13206

236.2

[M+HCOO]-

681.13300

266.1

[M+CH3COO]-

695.14865

271.3

[M+Na-2H]-

657.10947

256.4

[M]+

636.13425

258.2

[M]-

636.13535

258.2

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

4,4'-bis[(4-ethoxyphenyl)azo]stilbene-2,2'-disulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe