PubChemLite - 2-phenyl-3-[2-[2-(phenylsulfonyl)phenyl]diazenyl]-1h-indole-5-sulfonic acid (C26H19N3O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C3=C(N2)C=CC(=C3)S(=O)(=O)O)N=NC4=CC=CC=C4S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H19N3O5S2/c30-35(31,19-11-5-2-6-12-19)24-14-8-7-13-23(24)28-29-26-21-17-20(36(32,33)34)15-16-22(21)27-25(26)18-9-3-1-4-10-18/h1-17,27H,(H,32,33,34)

InChIKey

XFTAPGSPMBSPQB-UHFFFAOYSA-N

Compound name

3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic 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]+	518.08388	222.2
[M+Na]+	540.06582	231.1
[M-H]-	516.06932	234.5
[M+NH4]+	535.11042	228.9
[M+K]+	556.03976	223.5
[M+H-H2O]+	500.07386	213.2
[M+HCOO]-	562.07480	236.1
[M+CH3COO]-	576.09045	230.2
[M+Na-2H]-	538.05127	229.3
[M]+	517.07605	227.1
[M]-	517.07715	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.08388

222.2

[M+Na]+

540.06582

231.1

[M-H]-

516.06932

234.5

[M+NH4]+

535.11042

228.9

[M+K]+

556.03976

223.5

[M+H-H2O]+

500.07386

213.2

[M+HCOO]-

562.07480

236.1

[M+CH3COO]-

576.09045

230.2

[M+Na-2H]-

538.05127

229.3

[M]+

517.07605

227.1

[M]-

517.07715

227.1

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

2-phenyl-3-[2-[2-(phenylsulfonyl)phenyl]diazenyl]-1h-indole-5-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe