CID 459803

53946-49-9

Structural Information

Molecular Formula
C13H8N2O3
SMILES
C1=CC2=C(C3=C(C=C2)C(=O)C(=CN3)C(=O)O)N=C1
InChI
InChI=1S/C13H8N2O3/c16-12-8-4-3-7-2-1-5-14-10(7)11(8)15-6-9(12)13(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKey
XZZHOJONZJQARN-UHFFFAOYSA-N
Compound name
4-oxo-1H-1,10-phenanthroline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

211
Patents

240.0535 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06078 148.7
[M+Na]+ 263.04272 160.1
[M-H]- 239.04622 150.0
[M+NH4]+ 258.08732 164.4
[M+K]+ 279.01666 154.5
[M+H-H2O]+ 223.05076 141.2
[M+HCOO]- 285.05170 167.2
[M+CH3COO]- 299.06735 161.0
[M+Na-2H]- 261.02817 158.1
[M]+ 240.05295 149.8
[M]- 240.05405 149.8
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