PubChemLite - 68214-02-8 (C24H21N5O8S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1N)OC)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C24H21N5O8S2/c1-36-23-13-22(24(37-2)12-19(23)25)29-28-21-9-8-20(17-7-6-16(11-18(17)21)39(33,34)35)27-26-14-4-3-5-15(10-14)38(30,31)32/h3-13H,25H2,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

MTYDSCOJKAFILU-UHFFFAOYSA-N

Compound name

8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(3-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]+	572.09038	227.8
[M+Na]+	594.07232	233.0
[M-H]-	570.07582	238.6
[M+NH4]+	589.11692	231.4
[M+K]+	610.04626	229.6
[M+H-H2O]+	554.08036	216.2
[M+HCOO]-	616.08130	244.4
[M+CH3COO]-	630.09695	264.3
[M+Na-2H]-	592.05777	237.9
[M]+	571.08255	235.8
[M]-	571.08365	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.09038

227.8

[M+Na]+

594.07232

233.0

[M-H]-

570.07582

238.6

[M+NH4]+

589.11692

231.4

[M+K]+

610.04626

229.6

[M+H-H2O]+

554.08036

216.2

[M+HCOO]-

616.08130

244.4

[M+CH3COO]-

630.09695

264.3

[M+Na-2H]-

592.05777

237.9

[M]+

571.08255

235.8

[M]-

571.08365

235.8

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

68214-02-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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