PubChemLite - Acid red 57 (C24H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N

InChI

InChI=1S/C24H22N4O6S2/c1-2-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34)15-21(29)23(16)24/h3-15,29H,2,25H2,1H3,(H,32,33,34)

InChIKey

RJZLMBIYRSBCDQ-UHFFFAOYSA-N

Compound name

6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-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]+	527.10538	218.1
[M+Na]+	549.08732	223.1
[M-H]-	525.09082	227.6
[M+NH4]+	544.13192	223.3
[M+K]+	565.06126	218.1
[M+H-H2O]+	509.09536	207.8
[M+HCOO]-	571.09630	231.4
[M+CH3COO]-	585.11195	251.8
[M+Na-2H]-	547.07277	226.3
[M]+	526.09755	222.4
[M]-	526.09865	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.10538

218.1

[M+Na]+

549.08732

223.1

[M-H]-

525.09082

227.6

[M+NH4]+

544.13192

223.3

[M+K]+

565.06126

218.1

[M+H-H2O]+

509.09536

207.8

[M+HCOO]-

571.09630

231.4

[M+CH3COO]-

585.11195

251.8

[M+Na-2H]-

547.07277

226.3

[M]+

526.09755

222.4

[M]-

526.09865

222.4

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

Acid red 57

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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