CID 461591

[bathocuproine disulfonate]2 cu+

Structural Information

Molecular Formula
C26H20N2O6S2
SMILES
CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC(=CC=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C26H20N2O6S2/c1-15-12-23(17-6-8-19(9-7-17)35(29,30)31)21-10-11-22-24(13-16(2)28-26(22)25(21)27-15)18-4-3-5-20(14-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKey
BGVNHXITJIMODX-UHFFFAOYSA-N
Compound name
3-[2,9-dimethyl-7-(4-sulfophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.0763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.