PubChemLite - Chembl149254 (C20H15F3N4O3)

Structural Information

Molecular Formula

SMILES

C1C2CNC1CN2C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F

InChI

InChI=1S/C20H15F3N4O3/c21-9-1-2-16(14(22)3-9)27-8-13(20(29)30)17(28)12-5-15(23)19(25-18(12)27)26-7-10-4-11(26)6-24-10/h1-3,5,8,10-11,24H,4,6-7H2,(H,29,30)

InChIKey

IDPODUZXZKKNIY-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-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]+	417.11690	195.7
[M+Na]+	439.09884	206.5
[M-H]-	415.10234	196.2
[M+NH4]+	434.14344	205.6
[M+K]+	455.07278	198.1
[M+H-H2O]+	399.10688	184.4
[M+HCOO]-	461.10782	204.1
[M+CH3COO]-	475.12347	203.2
[M+Na-2H]-	437.08429	191.1
[M]+	416.10907	192.5
[M]-	416.11017	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11690

195.7

[M+Na]+

439.09884

206.5

[M-H]-

415.10234

196.2

[M+NH4]+

434.14344

205.6

[M+K]+

455.07278

198.1

[M+H-H2O]+

399.10688

184.4

[M+HCOO]-

461.10782

204.1

[M+CH3COO]-

475.12347

203.2

[M+Na-2H]-

437.08429

191.1

[M]+

416.10907

192.5

[M]-

416.11017

192.5

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

Chembl149254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe