CID 65368

Bathophenanthroline disulfonic acid

Structural Information

Molecular Formula
C24H16N2O6S2
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)S(=O)(=O)OC5=CC=CC=C5
InChI
InChI=1S/C24H16N2O6S2/c27-33(28,31-17-7-3-1-4-8-17)21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)34(29,30)32-18-9-5-2-6-10-18/h1-16H
InChIKey
STWJKLMRMTWJEY-UHFFFAOYSA-N
Compound name
diphenyl 1,10-phenanthroline-4,7-disulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

64
References

414
Patents

492.04498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.05226 214.3
[M+Na]+ 515.03420 223.9
[M-H]- 491.03770 222.5
[M+NH4]+ 510.07880 220.1
[M+K]+ 531.00814 217.4
[M+H-H2O]+ 475.04224 204.0
[M+HCOO]- 537.04318 223.3
[M+CH3COO]- 551.05883 222.0
[M+Na-2H]- 513.01965 224.6
[M]+ 492.04443 221.7
[M]- 492.04553 221.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe