PubChemLite - Acid blue 120 (C33H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C33H25N5O6S2/c1-21-12-14-22(15-13-21)34-31-19-18-30(27-10-5-11-32(33(27)31)46(42,43)44)38-37-29-17-16-28(25-8-2-3-9-26(25)29)36-35-23-6-4-7-24(20-23)45(39,40)41/h2-20,34H,1H3,(H,39,40,41)(H,42,43,44)

InChIKey

JLGHRHTZYNYXMD-UHFFFAOYSA-N

Compound name

8-(4-methylanilino)-5-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-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]+	652.13191	246.3
[M+Na]+	674.11385	251.9
[M-H]-	650.11735	260.2
[M+NH4]+	669.15845	247.4
[M+K]+	690.08779	246.7
[M+H-H2O]+	634.12189	233.3
[M+HCOO]-	696.12283	262.3
[M+CH3COO]-	710.13848	251.5
[M+Na-2H]-	672.09930	259.8
[M]+	651.12408	252.9
[M]-	651.12518	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.13191

246.3

[M+Na]+

674.11385

251.9

[M-H]-

650.11735

260.2

[M+NH4]+

669.15845

247.4

[M+K]+

690.08779

246.7

[M+H-H2O]+

634.12189

233.3

[M+HCOO]-

696.12283

262.3

[M+CH3COO]-

710.13848

251.5

[M+Na-2H]-

672.09930

259.8

[M]+

651.12408

252.9

[M]-

651.12518

252.9

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

Acid blue 120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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