CID 278926

Nsc128884

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC2=C(C3=C1C(=O)C(=CN3)C(=O)O)C(=O)C(=CN2)C(=O)O
InChI
InChI=1S/C14H8N2O6/c17-11-5-1-2-8-9(10(5)16-4-6(11)13(19)20)12(18)7(3-15-8)14(21)22/h1-4H,(H,15,18)(H,16,17)(H,19,20)(H,21,22)
InChIKey
GIFCDUXKRJFRTJ-UHFFFAOYSA-N
Compound name
4,10-dioxo-1,7-dihydro-1,7-phenanthroline-3,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

300.03824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04552 160.6
[M+Na]+ 323.02746 171.8
[M-H]- 299.03096 159.8
[M+NH4]+ 318.07206 172.4
[M+K]+ 339.00140 166.3
[M+H-H2O]+ 283.03550 153.5
[M+HCOO]- 345.03644 175.4
[M+CH3COO]- 359.05209 196.2
[M+Na-2H]- 321.01291 166.3
[M]+ 300.03769 161.6
[M]- 300.03879 161.6
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