PubChemLite - Pd 109631 (C24H23FN4O3S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=NC5=CC=CC=C5S4)F)C(=O)O

InChI

InChI=1S/C24H23FN4O3S/c1-2-28-13-16(24(31)32)23(30)15-11-17(25)20(12-19(15)28)29-9-7-27(8-10-29)14-22-26-18-5-3-4-6-21(18)33-22/h3-6,11-13H,2,7-10,14H2,1H3,(H,31,32)

InChIKey

LCOKHOHNMAGSKB-UHFFFAOYSA-N

Compound name

7-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-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]+	467.15478	211.0
[M+Na]+	489.13672	220.7
[M-H]-	465.14022	215.2
[M+NH4]+	484.18132	217.5
[M+K]+	505.11066	212.1
[M+H-H2O]+	449.14476	199.8
[M+HCOO]-	511.14570	217.7
[M+CH3COO]-	525.16135	217.8
[M+Na-2H]-	487.12217	208.2
[M]+	466.14695	213.1
[M]-	466.14805	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15478

211.0

[M+Na]+

489.13672

220.7

[M-H]-

465.14022

215.2

[M+NH4]+

484.18132

217.5

[M+K]+

505.11066

212.1

[M+H-H2O]+

449.14476

199.8

[M+HCOO]-

511.14570

217.7

[M+CH3COO]-

525.16135

217.8

[M+Na-2H]-

487.12217

208.2

[M]+

466.14695

213.1

[M]-

466.14805

213.1

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

Pd 109631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe