PubChemLite - Chembl162121 (C22H21F3N4O3)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)F)N3CCN(CC3)C4=CC=CC=N4)F)C(=O)O

InChI

InChI=1S/C22H21F3N4O3/c1-2-27-12-14(22(31)32)20(30)13-11-15(23)19(17(18(13)27)21(24)25)29-9-7-28(8-10-29)16-5-3-4-6-26-16/h3-6,11-12,21H,2,7-10H2,1H3,(H,31,32)

InChIKey

PXGZEOHHKJIZKB-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-1-ethyl-6-fluoro-4-oxo-7-(4-pyridin-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]+	447.16388	208.5
[M+Na]+	469.14582	216.5
[M-H]-	445.14932	208.5
[M+NH4]+	464.19042	211.8
[M+K]+	485.11976	208.5
[M+H-H2O]+	429.15386	193.3
[M+HCOO]-	491.15480	215.0
[M+CH3COO]-	505.17045	213.8
[M+Na-2H]-	467.13127	205.1
[M]+	446.15605	203.5
[M]-	446.15715	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.16388

208.5

[M+Na]+

469.14582

216.5

[M-H]-

445.14932

208.5

[M+NH4]+

464.19042

211.8

[M+K]+

485.11976

208.5

[M+H-H2O]+

429.15386

193.3

[M+HCOO]-

491.15480

215.0

[M+CH3COO]-

505.17045

213.8

[M+Na-2H]-

467.13127

205.1

[M]+

446.15605

203.5

[M]-

446.15715

203.5

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

Chembl162121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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