PubChemLite - Chembl463826 (C22H20FN3O6)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(O1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)[N+](=O)[O-]

InChI

InChI=1S/C22H20FN3O6/c1-12-9-24(10-13(2)32-12)19-8-18-16(7-20(19)26(30)31)21(27)17(22(28)29)11-25(18)15-5-3-14(23)4-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)

InChIKey

ITRKMACHYHKVNB-UHFFFAOYSA-N

Compound name

7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

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]+	442.14088	203.9
[M+Na]+	464.12282	210.2
[M-H]-	440.12632	210.2
[M+NH4]+	459.16742	207.9
[M+K]+	480.09676	202.0
[M+H-H2O]+	424.13086	195.8
[M+HCOO]-	486.13180	216.3
[M+CH3COO]-	500.14745	226.1
[M+Na-2H]-	462.10827	205.4
[M]+	441.13305	201.4
[M]-	441.13415	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14088

203.9

[M+Na]+

464.12282

210.2

[M-H]-

440.12632

210.2

[M+NH4]+

459.16742

207.9

[M+K]+

480.09676

202.0

[M+H-H2O]+

424.13086

195.8

[M+HCOO]-

486.13180

216.3

[M+CH3COO]-

500.14745

226.1

[M+Na-2H]-

462.10827

205.4

[M]+

441.13305

201.4

[M]-

441.13415

201.4

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

Chembl463826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe