PubChemLite - 72968-75-3 (C22H18Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)N=NC4=CC(=C(C=C4Cl)S(=O)(=O)NCCS(=O)(=O)O)Cl

InChI

InChI=1S/C22H18Cl2N4O5S2/c23-16-13-20(35(32,33)25-10-11-34(29,30)31)17(24)12-19(16)27-28-22-15-8-4-5-9-18(15)26-21(22)14-6-2-1-3-7-14/h1-9,12-13,25-26H,10-11H2,(H,29,30,31)

InChIKey

CGSLXLXJPSNQQY-UHFFFAOYSA-N

Compound name

2-[[2,5-dichloro-4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]ethanesulfonic 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]+	553.01688	224.5
[M+Na]+	574.99882	233.9
[M-H]-	551.00232	234.1
[M+NH4]+	570.04342	232.0
[M+K]+	590.97276	226.0
[M+H-H2O]+	535.00686	218.1
[M+HCOO]-	597.00780	230.1
[M+CH3COO]-	611.02345	244.5
[M+Na-2H]-	572.98427	230.6
[M]+	552.00905	234.2
[M]-	552.01015	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.01688

224.5

[M+Na]+

574.99882

233.9

[M-H]-

551.00232

234.1

[M+NH4]+

570.04342

232.0

[M+K]+

590.97276

226.0

[M+H-H2O]+

535.00686

218.1

[M+HCOO]-

597.00780

230.1

[M+CH3COO]-

611.02345

244.5

[M+Na-2H]-

572.98427

230.6

[M]+

552.00905

234.2

[M]-

552.01015

234.2

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

72968-75-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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