PubChemLite - Pd 111754 (C24H24ClFN4O3)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=N)CC4=CC=C(C=C4)Cl)F)C(=O)O

InChI

InChI=1S/C24H24ClFN4O3/c1-2-28-14-18(24(32)33)23(31)17-12-19(26)21(13-20(17)28)29-7-9-30(10-8-29)22(27)11-15-3-5-16(25)6-4-15/h3-6,12-14,27H,2,7-11H2,1H3,(H,32,33)

InChIKey

DOIFVMUJCZBEON-UHFFFAOYSA-N

Compound name

7-[4-[2-(4-chlorophenyl)ethanimidoyl]piperazin-1-yl]-1-ethyl-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]+	471.15938	212.3
[M+Na]+	493.14132	219.5
[M-H]-	469.14482	215.8
[M+NH4]+	488.18592	216.8
[M+K]+	509.11526	211.1
[M+H-H2O]+	453.14936	200.0
[M+HCOO]-	515.15030	218.6
[M+CH3COO]-	529.16595	237.5
[M+Na-2H]-	491.12677	209.8
[M]+	470.15155	210.7
[M]-	470.15265	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.15938

212.3

[M+Na]+

493.14132

219.5

[M-H]-

469.14482

215.8

[M+NH4]+

488.18592

216.8

[M+K]+

509.11526

211.1

[M+H-H2O]+

453.14936

200.0

[M+HCOO]-

515.15030

218.6

[M+CH3COO]-

529.16595

237.5

[M+Na-2H]-

491.12677

209.8

[M]+

470.15155

210.7

[M]-

470.15265

210.7

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

Pd 111754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe