PubChemLite - 6694-64-0 (C21H13Cl2N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C3C=CC(=CC3=C2O)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H13Cl2N5O8S2/c22-17-9-15(20(23)28-26-17)21(30)24-12-2-1-10-7-16(38(34,35)36)18(19(29)14(10)8-12)27-25-11-3-5-13(6-4-11)37(31,32)33/h1-9,29H,(H,24,30)(H,31,32,33)(H,34,35,36)

InChIKey

QEGZDILPMJSNCK-UHFFFAOYSA-N

Compound name

6-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-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]+	597.96553	220.7
[M+Na]+	619.94747	228.1
[M-H]-	595.95097	227.5
[M+NH4]+	614.99207	222.0
[M+K]+	635.92141	222.9
[M+H-H2O]+	579.95551	213.7
[M+HCOO]-	641.95645	221.5
[M+CH3COO]-	655.97210	252.6
[M+Na-2H]-	617.93292	229.6
[M]+	596.95770	229.8
[M]-	596.95880	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.96553

220.7

[M+Na]+

619.94747

228.1

[M-H]-

595.95097

227.5

[M+NH4]+

614.99207

222.0

[M+K]+

635.92141

222.9

[M+H-H2O]+

579.95551

213.7

[M+HCOO]-

641.95645

221.5

[M+CH3COO]-

655.97210

252.6

[M+Na-2H]-

617.93292

229.6

[M]+

596.95770

229.8

[M]-

596.95880

229.8

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

6694-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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