PubChemLite - Schembl1045363 (C25H19ClFNO5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC(=CC3=C2N(C=C(C3=O)C(=O)O)CCO)CC4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C25H19ClFNO5/c26-20-8-4-5-16(22(20)27)11-15-12-18-23(21(13-15)33-17-6-2-1-3-7-17)28(9-10-29)14-19(24(18)30)25(31)32/h1-8,12-14,29H,9-11H2,(H,31,32)

InChIKey

ACWBDPHBTYIWPU-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-8-phenoxyquinoline-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]+	468.10085	208.0
[M+Na]+	490.08279	217.7
[M-H]-	466.08629	213.9
[M+NH4]+	485.12739	215.2
[M+K]+	506.05673	210.1
[M+H-H2O]+	450.09083	196.8
[M+HCOO]-	512.09177	219.5
[M+CH3COO]-	526.10742	231.3
[M+Na-2H]-	488.06824	207.8
[M]+	467.09302	212.9
[M]-	467.09412	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.10085

208.0

[M+Na]+

490.08279

217.7

[M-H]-

466.08629

213.9

[M+NH4]+

485.12739

215.2

[M+K]+

506.05673

210.1

[M+H-H2O]+

450.09083

196.8

[M+HCOO]-

512.09177

219.5

[M+CH3COO]-

526.10742

231.3

[M+Na-2H]-

488.06824

207.8

[M]+

467.09302

212.9

[M]-

467.09412

213.0

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

Schembl1045363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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