PubChemLite - Chembl165112 (C21H20F3N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20F3N5O3/c1-2-27-11-13(20(31)32)18(30)12-10-14(22)17(15(16(12)27)19(23)24)28-6-8-29(9-7-28)21-25-4-3-5-26-21/h3-5,10-11,19H,2,6-9H2,1H3,(H,31,32)

InChIKey

MNBGXKCWUARTEL-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-1-ethyl-6-fluoro-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]+	448.15910	209.2
[M+Na]+	470.14104	217.7
[M-H]-	446.14454	208.0
[M+NH4]+	465.18564	211.1
[M+K]+	486.11498	209.3
[M+H-H2O]+	430.14908	193.6
[M+HCOO]-	492.15002	214.6
[M+CH3COO]-	506.16567	214.1
[M+Na-2H]-	468.12649	206.3
[M]+	447.15127	204.4
[M]-	447.15237	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15910

209.2

[M+Na]+

470.14104

217.7

[M-H]-

446.14454

208.0

[M+NH4]+

465.18564

211.1

[M+K]+

486.11498

209.3

[M+H-H2O]+

430.14908

193.6

[M+HCOO]-

492.15002

214.6

[M+CH3COO]-

506.16567

214.1

[M+Na-2H]-

468.12649

206.3

[M]+

447.15127

204.4

[M]-

447.15237

204.4

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

Chembl165112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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