PubChemLite - 6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (C20H17F4N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H17F4N5O3/c1-27-10-12(18(31)32)17(30)11-9-13(21)16(14(15(11)27)20(22,23)24)28-5-7-29(8-6-28)19-25-3-2-4-26-19/h2-4,9-10H,5-8H2,1H3,(H,31,32)

InChIKey

JLHLNTZJNYYLIK-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-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]+	452.13402	211.0
[M+Na]+	474.11596	220.7
[M-H]-	450.11946	209.0
[M+NH4]+	469.16056	212.9
[M+K]+	490.08990	212.1
[M+H-H2O]+	434.12400	195.2
[M+HCOO]-	496.12494	215.0
[M+CH3COO]-	510.14059	230.9
[M+Na-2H]-	472.10141	209.9
[M]+	451.12619	204.7
[M]-	451.12729	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13402

211.0

[M+Na]+

474.11596

220.7

[M-H]-

450.11946

209.0

[M+NH4]+

469.16056

212.9

[M+K]+

490.08990

212.1

[M+H-H2O]+

434.12400

195.2

[M+HCOO]-

496.12494

215.0

[M+CH3COO]-

510.14059

230.9

[M+Na-2H]-

472.10141

209.9

[M]+

451.12619

204.7

[M]-

451.12729

204.7

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-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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