PubChemLite - Bathocuproine disulfonic acid (C26H20N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)

InChIKey

FBKZHCDISZZXDK-UHFFFAOYSA-N

Compound name

4-[2,9-dimethyl-7-(4-sulfophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic 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]+	521.08358	222.0
[M+Na]+	543.06552	232.2
[M-H]-	519.06902	228.4
[M+NH4]+	538.11012	226.1
[M+K]+	559.03946	224.6
[M+H-H2O]+	503.07356	212.6
[M+HCOO]-	565.07450	227.0
[M+CH3COO]-	579.09015	228.6
[M+Na-2H]-	541.05097	228.8
[M]+	520.07575	228.6
[M]-	520.07685	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.08358

222.0

[M+Na]+

543.06552

232.2

[M-H]-

519.06902

228.4

[M+NH4]+

538.11012

226.1

[M+K]+

559.03946

224.6

[M+H-H2O]+

503.07356

212.6

[M+HCOO]-

565.07450

227.0

[M+CH3COO]-

579.09015

228.6

[M+Na-2H]-

541.05097

228.8

[M]+

520.07575

228.6

[M]-

520.07685

228.6

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

Bathocuproine disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe