PubChemLite - 67338-57-2 (C23H16ClFN4O9S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C3=C2C(=CC=C3)NS(=O)(=O)C4=CC(=CC=C4)S(=O)(=O)F)O)Cl

InChI

InChI=1S/C23H16ClFN4O9S3/c1-39(33,34)21-10-13(29(31)32)8-9-18(21)26-27-20-12-17(24)23(30)16-6-3-7-19(22(16)20)28-41(37,38)15-5-2-4-14(11-15)40(25,35)36/h2-12,28,30H,1H3

InChIKey

OYPVUGZVQQUYLZ-UHFFFAOYSA-N

Compound name

3-[[6-chloro-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride

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]+	642.98248	235.3
[M+Na]+	664.96442	237.5
[M-H]-	640.96792	242.2
[M+NH4]+	660.00902	235.1
[M+K]+	680.93836	226.9
[M+H-H2O]+	624.97246	229.1
[M+HCOO]-	686.97340	237.9
[M+CH3COO]-	700.98905	255.7
[M+Na-2H]-	662.94987	250.6
[M]+	641.97465	238.2
[M]-	641.97575	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.98248

235.3

[M+Na]+

664.96442

237.5

[M-H]-

640.96792

242.2

[M+NH4]+

660.00902

235.1

[M+K]+

680.93836

226.9

[M+H-H2O]+

624.97246

229.1

[M+HCOO]-

686.97340

237.9

[M+CH3COO]-

700.98905

255.7

[M+Na-2H]-

662.94987

250.6

[M]+

641.97465

238.2

[M]-

641.97575

238.2

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

67338-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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