CID 124065

Einecs 254-468-8

Structural Information

Molecular Formula
C18H16N2O6
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=CC3=C2NC=C(C3=O)C(=O)OCC
InChI
InChI=1S/C18H16N2O6/c1-3-25-17(23)11-7-19-13-9(15(11)21)5-6-10-14(13)20-8-12(16(10)22)18(24)26-4-2/h5-8H,3-4H2,1-2H3,(H,19,21)(H,20,22)
InChIKey
PMZGJTQGPUEOKK-UHFFFAOYSA-N
Compound name
diethyl 4,7-dioxo-1,10-dihydro-1,10-phenanthroline-3,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

356.10083 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10811 178.6
[M+Na]+ 379.09005 188.8
[M-H]- 355.09355 179.7
[M+NH4]+ 374.13465 189.5
[M+K]+ 395.06399 184.1
[M+H-H2O]+ 339.09809 170.0
[M+HCOO]- 401.09903 194.9
[M+CH3COO]- 415.11468 210.7
[M+Na-2H]- 377.07550 182.9
[M]+ 356.10028 184.1
[M]- 356.10138 184.1
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

patents stripe