PubChemLite - Chembl349503 (C20H18F3N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18F3N5O3/c1-26-10-12(19(30)31)17(29)11-9-13(21)16(14(15(11)26)18(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,18H,5-8H2,1H3,(H,30,31)

InChIKey

WKYKQELLARVFBY-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-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]+	434.14345	205.0
[M+Na]+	456.12539	213.9
[M-H]-	432.12889	204.0
[M+NH4]+	451.16999	207.4
[M+K]+	472.09933	205.7
[M+H-H2O]+	416.13343	189.6
[M+HCOO]-	478.13437	210.8
[M+CH3COO]-	492.15002	210.3
[M+Na-2H]-	454.11084	202.6
[M]+	433.13562	199.9
[M]-	433.13672	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.14345

205.0

[M+Na]+

456.12539

213.9

[M-H]-

432.12889

204.0

[M+NH4]+

451.16999

207.4

[M+K]+

472.09933

205.7

[M+H-H2O]+

416.13343

189.6

[M+HCOO]-

478.13437

210.8

[M+CH3COO]-

492.15002

210.3

[M+Na-2H]-

454.11084

202.6

[M]+

433.13562

199.9

[M]-

433.13672

199.9

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

Chembl349503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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