Acid red 60 (C20H14N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O

InChI

InChI=1S/C20H14N2O11S3/c23-15-9-11(34(25,26)27)7-10-8-17(36(31,32)33)19(20(24)18(10)15)22-21-14-5-6-16(35(28,29)30)13-4-2-1-3-12(13)14/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

XRBNWBONDUAVJJ-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic 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]+	554.983226	215.9
[M+Na]+	576.965168	220.9
[M-H]-	552.968674	217.4
[M+NH4]+	572.009773	218.4
[M+K]+	592.939108	215.9
[M+H-H2O]+	536.973210	208.5
[M+HCOO]-	598.974151	218.2
[M+CH3COO]-	612.989801	241.4
[M+Na-2H]-	574.950616	230.9
[M]+	553.97540142	222.3
[M]-	553.97649858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.983226

215.9

[M+Na]+

576.965168

220.9

[M-H]-

552.968674

217.4

[M+NH4]+

572.009773

218.4

[M+K]+

592.939108

215.9

[M+H-H2O]+

536.973210

208.5

[M+HCOO]-

598.974151

218.2

[M+CH3COO]-

612.989801

241.4

[M+Na-2H]-

574.950616

230.9

[M]+

553.97540142

222.3

[M]-

553.97649858

222.3

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

Acid red 60

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe