PubChemLite - Pd161650 (C23H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H22F3N3O3/c1-13(2)27-5-7-28(8-6-27)21-11-20-15(10-18(21)26)22(30)16(23(31)32)12-29(20)19-4-3-14(24)9-17(19)25/h3-4,9-13H,5-8H2,1-2H3,(H,31,32)

InChIKey

VWUYHEKVBSQYAB-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-(4-propan-2-ylpiperazin-1-yl)quinoline-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]+	446.16860	208.5
[M+Na]+	468.15054	217.0
[M-H]-	444.15404	210.0
[M+NH4]+	463.19514	213.6
[M+K]+	484.12448	209.3
[M+H-H2O]+	428.15858	194.1
[M+HCOO]-	490.15952	216.0
[M+CH3COO]-	504.17517	233.8
[M+Na-2H]-	466.13599	203.8
[M]+	445.16077	203.7
[M]-	445.16187	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16860

208.5

[M+Na]+

468.15054

217.0

[M-H]-

444.15404

210.0

[M+NH4]+

463.19514

213.6

[M+K]+

484.12448

209.3

[M+H-H2O]+

428.15858

194.1

[M+HCOO]-

490.15952

216.0

[M+CH3COO]-

504.17517

233.8

[M+Na-2H]-

466.13599

203.8

[M]+

445.16077

203.7

[M]-

445.16187

203.7

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

Pd161650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe