PubChemLite - 6-fluoro-1-methyl-4-oxo-7-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (C23H18F4N2O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCC(=CC3)C4=CC=CC=C4)F)C(=O)O

InChI

InChI=1S/C23H18F4N2O3/c1-28-12-16(22(31)32)21(30)15-11-17(24)20(18(19(15)28)23(25,26)27)29-9-7-14(8-10-29)13-5-3-2-4-6-13/h2-7,11-12H,8-10H2,1H3,(H,31,32)

InChIKey

GHZFXWDADDDDKE-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-4-oxo-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-8-(trifluoromethyl)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]+	447.13265	207.0
[M+Na]+	469.11459	216.5
[M-H]-	445.11809	208.8
[M+NH4]+	464.15919	213.4
[M+K]+	485.08853	208.5
[M+H-H2O]+	429.12263	192.6
[M+HCOO]-	491.12357	215.6
[M+CH3COO]-	505.13922	230.9
[M+Na-2H]-	467.10004	205.4
[M]+	446.12482	201.5
[M]-	446.12592	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13265

207.0

[M+Na]+

469.11459

216.5

[M-H]-

445.11809

208.8

[M+NH4]+

464.15919

213.4

[M+K]+

485.08853

208.5

[M+H-H2O]+

429.12263

192.6

[M+HCOO]-

491.12357

215.6

[M+CH3COO]-

505.13922

230.9

[M+Na-2H]-

467.10004

205.4

[M]+

446.12482

201.5

[M]-

446.12592

201.5

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

6-fluoro-1-methyl-4-oxo-7-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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