CID 367729

Nsc637666

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CCOC1=C2C=CC3=C(C2=NC=C1C(=O)OCC)C=CC=N3
InChI
InChI=1S/C17H16N2O3/c1-3-21-16-12-7-8-14-11(6-5-9-18-14)15(12)19-10-13(16)17(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKey
LPIWHZUXJFWRMS-UHFFFAOYSA-N
Compound name
ethyl 4-ethoxy-1,7-phenanthroline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.123376 168.1
[M+Na]+ 319.105318 178.2
[M-H]- 295.108824 171.2
[M+NH4]+ 314.149923 182.9
[M+K]+ 335.079258 173.9
[M+H-H2O]+ 279.113360 158.7
[M+HCOO]- 341.114301 187.9
[M+CH3COO]- 355.129951 204.6
[M+Na-2H]- 317.090766 176.0
[M]+ 296.11555142 174.5
[M]- 296.11664858 174.5
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.