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
2
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]+ 357.108106 178.6
[M+Na]+ 379.090048 188.8
[M-H]- 355.093554 179.7
[M+NH4]+ 374.134653 189.5
[M+K]+ 395.063988 184.1
[M+H-H2O]+ 339.098090 170.0
[M+HCOO]- 401.099031 194.9
[M+CH3COO]- 415.114681 210.7
[M+Na-2H]- 377.075496 182.9
[M]+ 356.10028142 184.1
[M]- 356.10137858 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