PubChemLite - Chembl15340 (C23H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H22F3N3O3/c1-2-27-10-13-5-6-28(11-13)21-9-20-15(8-18(21)26)22(30)16(23(31)32)12-29(20)19-4-3-14(24)7-17(19)25/h3-4,7-9,12-13,27H,2,5-6,10-11H2,1H3,(H,31,32)

InChIKey

DGBVNFMNBNAVDR-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-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]+	446.16860	205.6
[M+Na]+	468.15054	214.5
[M-H]-	444.15404	209.2
[M+NH4]+	463.19514	214.1
[M+K]+	484.12448	206.6
[M+H-H2O]+	428.15858	193.0
[M+HCOO]-	490.15952	219.1
[M+CH3COO]-	504.17517	234.5
[M+Na-2H]-	466.13599	201.1
[M]+	445.16077	202.8
[M]-	445.16187	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16860

205.6

[M+Na]+

468.15054

214.5

[M-H]-

444.15404

209.2

[M+NH4]+

463.19514

214.1

[M+K]+

484.12448

206.6

[M+H-H2O]+

428.15858

193.0

[M+HCOO]-

490.15952

219.1

[M+CH3COO]-

504.17517

234.5

[M+Na-2H]-

466.13599

201.1

[M]+

445.16077

202.8

[M]-

445.16187

202.8

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

Chembl15340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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