PubChemLite - Chembl349731 (C21H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)F)N3CCN(CC3)C4=CC=CC=N4)F)C(=O)O

InChI

InChI=1S/C21H19F3N4O3/c1-26-11-13(21(30)31)19(29)12-10-14(22)18(16(17(12)26)20(23)24)28-8-6-27(7-9-28)15-4-2-3-5-25-15/h2-5,10-11,20H,6-9H2,1H3,(H,30,31)

InChIKey

KODCTCSMKJXHTC-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-6-fluoro-1-methyl-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]+	433.14821	204.2
[M+Na]+	455.13015	212.7
[M-H]-	431.13365	204.3
[M+NH4]+	450.17475	208.1
[M+K]+	471.10409	204.8
[M+H-H2O]+	415.13819	189.2
[M+HCOO]-	477.13913	211.0
[M+CH3COO]-	491.15478	210.0
[M+Na-2H]-	453.11560	201.3
[M]+	432.14038	198.9
[M]-	432.14148	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14821

204.2

[M+Na]+

455.13015

212.7

[M-H]-

431.13365

204.3

[M+NH4]+

450.17475

208.1

[M+K]+

471.10409

204.8

[M+H-H2O]+

415.13819

189.2

[M+HCOO]-

477.13913

211.0

[M+CH3COO]-

491.15478

210.0

[M+Na-2H]-

453.11560

201.3

[M]+

432.14038

198.9

[M]-

432.14148

198.9

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

Chembl349731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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