CID 461419

Pd 107572

Structural Information

Molecular Formula
C12H10N2O5
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H10N2O5/c1-2-13-6-9(12(16)17)11(15)8-4-3-7(14(18)19)5-10(8)13/h3-6H,2H2,1H3,(H,16,17)
InChIKey
LPNLQEZNMAWJTJ-UHFFFAOYSA-N
Compound name
1-ethyl-7-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

262.05896 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06624 151.7
[M+Na]+ 285.04818 160.6
[M-H]- 261.05168 154.5
[M+NH4]+ 280.09278 166.8
[M+K]+ 301.02212 153.6
[M+H-H2O]+ 245.05622 149.4
[M+HCOO]- 307.05716 173.2
[M+CH3COO]- 321.07281 189.1
[M+Na-2H]- 283.03363 158.9
[M]+ 262.05841 152.6
[M]- 262.05951 152.6
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.