PubChemLite - Pd 131161 (C21H24F3N3O3)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C(F)(F)F

InChI

InChI=1S/C21H24F3N3O3/c1-2-25-9-12-5-6-26(10-12)18-8-17-14(7-16(18)21(22,23)24)19(28)15(20(29)30)11-27(17)13-3-4-13/h7-8,11-13,25H,2-6,9-10H2,1H3,(H,29,30)

InChIKey

IRQISXOZDIOHFD-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-4-oxo-6-(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]+	424.18425	194.9
[M+Na]+	446.16619	203.7
[M-H]-	422.16969	198.2
[M+NH4]+	441.21079	199.8
[M+K]+	462.14013	195.5
[M+H-H2O]+	406.17423	184.6
[M+HCOO]-	468.17517	206.9
[M+CH3COO]-	482.19082	229.5
[M+Na-2H]-	444.15164	192.6
[M]+	423.17642	193.8
[M]-	423.17752	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.18425

194.9

[M+Na]+

446.16619

203.7

[M-H]-

422.16969

198.2

[M+NH4]+

441.21079

199.8

[M+K]+

462.14013

195.5

[M+H-H2O]+

406.17423

184.6

[M+HCOO]-

468.17517

206.9

[M+CH3COO]-

482.19082

229.5

[M+Na-2H]-

444.15164

192.6

[M]+

423.17642

193.8

[M]-

423.17752

193.8

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

Pd 131161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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