PubChemLite - 164662-51-5 (C22H20Cl2FN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)Cl)Cl)F

InChI

InChI=1S/C22H20Cl2FN3O3/c1-11-8-27(9-12(2)26-11)20-7-19-14(6-17(20)25)21(29)15(22(30)31)10-28(19)18-4-3-13(23)5-16(18)24/h3-7,10-12,26H,8-9H2,1-2H3,(H,30,31)

InChIKey

NWTWOYMYGSVYDB-UHFFFAOYSA-N

Compound name

1-(2,4-dichlorophenyl)-7-(3,5-dimethylpiperazin-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]+	464.09386	205.7
[M+Na]+	486.07580	216.2
[M-H]-	462.07930	208.2
[M+NH4]+	481.12040	211.6
[M+K]+	502.04974	207.1
[M+H-H2O]+	446.08384	194.9
[M+HCOO]-	508.08478	206.0
[M+CH3COO]-	522.10043	212.4
[M+Na-2H]-	484.06125	202.1
[M]+	463.08603	206.0
[M]-	463.08713	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.09386

205.7

[M+Na]+

486.07580

216.2

[M-H]-

462.07930

208.2

[M+NH4]+

481.12040

211.6

[M+K]+

502.04974

207.1

[M+H-H2O]+

446.08384

194.9

[M+HCOO]-

508.08478

206.0

[M+CH3COO]-

522.10043

212.4

[M+Na-2H]-

484.06125

202.1

[M]+

463.08603

206.0

[M]-

463.08713

206.0

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

164662-51-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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