PubChemLite - Schembl1044601 (C23H24ClFN2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C23H24ClFN2O4/c1-3-26(4-2)19-12-14(10-15-6-5-7-18(24)20(15)25)11-16-21(19)27(8-9-28)13-17(22(16)29)23(30)31/h5-7,11-13,28H,3-4,8-10H2,1-2H3,(H,30,31)

InChIKey

XJFIJXGCZCIXRR-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-8-(diethylamino)-1-(2-hydroxyethyl)-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]+	447.14815	204.3
[M+Na]+	469.13009	213.3
[M-H]-	445.13359	208.4
[M+NH4]+	464.17469	213.5
[M+K]+	485.10403	206.9
[M+H-H2O]+	429.13813	194.7
[M+HCOO]-	491.13907	216.8
[M+CH3COO]-	505.15472	235.2
[M+Na-2H]-	467.11554	202.6
[M]+	446.14032	210.4
[M]-	446.14142	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.14815

204.3

[M+Na]+

469.13009

213.3

[M-H]-

445.13359

208.4

[M+NH4]+

464.17469

213.5

[M+K]+

485.10403

206.9

[M+H-H2O]+

429.13813

194.7

[M+HCOO]-

491.13907

216.8

[M+CH3COO]-

505.15472

235.2

[M+Na-2H]-

467.11554

202.6

[M]+

446.14032

210.4

[M]-

446.14142

210.4

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

Schembl1044601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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