PubChemLite - Schembl1044455 (C21H20ClFN2O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C(=C2)NCCO)N(C=C(C3=O)C(=O)O)CCO

InChI

InChI=1S/C21H20ClFN2O5/c22-16-3-1-2-13(18(16)23)8-12-9-14-19(17(10-12)24-4-6-26)25(5-7-27)11-15(20(14)28)21(29)30/h1-3,9-11,24,26-27H,4-8H2,(H,29,30)

InChIKey

VFFHRCRPLSHIRG-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-8-(2-hydroxyethylamino)-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]+	435.11178	197.8
[M+Na]+	457.09372	206.9
[M-H]-	433.09722	199.5
[M+NH4]+	452.13832	206.1
[M+K]+	473.06766	199.6
[M+H-H2O]+	417.10176	188.9
[M+HCOO]-	479.10270	209.2
[M+CH3COO]-	493.11835	226.6
[M+Na-2H]-	455.07917	197.7
[M]+	434.10395	201.7
[M]-	434.10505	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.11178

197.8

[M+Na]+

457.09372

206.9

[M-H]-

433.09722

199.5

[M+NH4]+

452.13832

206.1

[M+K]+

473.06766

199.6

[M+H-H2O]+

417.10176

188.9

[M+HCOO]-

479.10270

209.2

[M+CH3COO]-

493.11835

226.6

[M+Na-2H]-

455.07917

197.7

[M]+

434.10395

201.7

[M]-

434.10505

201.7

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

Schembl1044455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe