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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe