PubChemLite - Pd161546 (C23H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C(=C(C=C4)F)C)F)F

InChI

InChI=1S/C23H22F3N3O3/c1-11-8-28(9-12(2)27-11)20-7-19-14(6-17(20)25)22(30)15(23(31)32)10-29(19)18-5-4-16(24)13(3)21(18)26/h4-7,10-12,27H,8-9H2,1-3H3,(H,31,32)

InChIKey

NALBDVQYPKFURP-UHFFFAOYSA-N

Compound name

1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-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]+	446.16860	211.2
[M+Na]+	468.15054	221.4
[M-H]-	444.15404	212.1
[M+NH4]+	463.19514	216.3
[M+K]+	484.12448	212.6
[M+H-H2O]+	428.15858	197.4
[M+HCOO]-	490.15952	218.1
[M+CH3COO]-	504.17517	233.5
[M+Na-2H]-	466.13599	205.5
[M]+	445.16077	206.1
[M]-	445.16187	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16860

211.2

[M+Na]+

468.15054

221.4

[M-H]-

444.15404

212.1

[M+NH4]+

463.19514

216.3

[M+K]+

484.12448

212.6

[M+H-H2O]+

428.15858

197.4

[M+HCOO]-

490.15952

218.1

[M+CH3COO]-

504.17517

233.5

[M+Na-2H]-

466.13599

205.5

[M]+

445.16077

206.1

[M]-

445.16187

206.1

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

Pd161546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe