PubChemLite - Diazo bordeaux 7b (C32H25N7O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35,40-41H,33-34H2,(H,42,43,44)(H,45,46,47)

InChIKey

LLKHTJLAXJEXHT-UHFFFAOYSA-N

Compound name

3-[(3-aminophenyl)diazenyl]-7-[[6-[(3-aminophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-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]+	700.12788	262.4
[M+Na]+	722.10982	275.2
[M-H]-	698.11332	264.7
[M+NH4]+	717.15442	269.0
[M+K]+	738.08376	266.7
[M+H-H2O]+	682.11786	246.6
[M+HCOO]-	744.11880	269.9
[M+CH3COO]-	758.13445	272.8
[M+Na-2H]-	720.09527	290.2
[M]+	699.12005	306.3
[M]-	699.12115	306.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.12788

262.4

[M+Na]+

722.10982

275.2

[M-H]-

698.11332

264.7

[M+NH4]+

717.15442

269.0

[M+K]+

738.08376

266.7

[M+H-H2O]+

682.11786

246.6

[M+HCOO]-

744.11880

269.9

[M+CH3COO]-

758.13445

272.8

[M+Na-2H]-

720.09527

290.2

[M]+

699.12005

306.3

[M]-

699.12115

306.3

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

Diazo bordeaux 7b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe