PubChemLite - Acid violet 7 (C20H18N4O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O

InChI

InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)

InChIKey

ZWESMPYRPRGBPS-UHFFFAOYSA-N

Compound name

5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-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]+	523.05878	211.0
[M+Na]+	545.04072	214.4
[M-H]-	521.04422	215.4
[M+NH4]+	540.08532	215.0
[M+K]+	561.01466	211.3
[M+H-H2O]+	505.04876	202.2
[M+HCOO]-	567.04970	221.4
[M+CH3COO]-	581.06535	247.8
[M+Na-2H]-	543.02617	218.8
[M]+	522.05095	216.1
[M]-	522.05205	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.05878

211.0

[M+Na]+

545.04072

214.4

[M-H]-

521.04422

215.4

[M+NH4]+

540.08532

215.0

[M+K]+

561.01466

211.3

[M+H-H2O]+

505.04876

202.2

[M+HCOO]-

567.04970

221.4

[M+CH3COO]-

581.06535

247.8

[M+Na-2H]-

543.02617

218.8

[M]+

522.05095

216.1

[M]-

522.05205

216.1

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

Acid violet 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe