CID 7567138

5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid

Structural Information

Molecular Formula
C14H7N3O6
SMILES
C1=CC(=NC2=C3C(=C(C=C21)[N+](=O)[O-])C=CC(=N3)C(=O)O)C(=O)O
InChI
InChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21)
InChIKey
XZQXNUFLUBLEIO-UHFFFAOYSA-N
Compound name
5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

313.03348 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04076 161.1
[M+Na]+ 336.02270 169.6
[M-H]- 312.02620 162.5
[M+NH4]+ 331.06730 172.3
[M+K]+ 351.99664 162.0
[M+H-H2O]+ 296.03074 157.4
[M+HCOO]- 358.03168 179.2
[M+CH3COO]- 372.04733 196.4
[M+Na-2H]- 334.00815 170.6
[M]+ 313.03293 162.1
[M]- 313.03403 162.1
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