PubChemLite - Chembl185989 (C22H20ClN5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=C(S4)C=CC(=C5)Cl)N)C(=O)O

InChI

InChI=1S/C22H20ClN5O3S/c1-26-11-14(21(30)31)20(29)13-9-15(24)18(10-17(13)26)27-4-6-28(7-5-27)22-25-16-8-12(23)2-3-19(16)32-22/h2-3,8-11H,4-7,24H2,1H3,(H,30,31)

InChIKey

CFXZNOZJUUAQRY-UHFFFAOYSA-N

Compound name

6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-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]+	470.10481	208.4
[M+Na]+	492.08675	219.4
[M-H]-	468.09025	214.1
[M+NH4]+	487.13135	215.5
[M+K]+	508.06069	210.9
[M+H-H2O]+	452.09479	199.3
[M+HCOO]-	514.09573	212.7
[M+CH3COO]-	528.11138	215.9
[M+Na-2H]-	490.07220	206.5
[M]+	469.09698	212.1
[M]-	469.09808	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.10481

208.4

[M+Na]+

492.08675

219.4

[M-H]-

468.09025

214.1

[M+NH4]+

487.13135

215.5

[M+K]+

508.06069

210.9

[M+H-H2O]+

452.09479

199.3

[M+HCOO]-

514.09573

212.7

[M+CH3COO]-

528.11138

215.9

[M+Na-2H]-

490.07220

206.5

[M]+

469.09698

212.1

[M]-

469.09808

212.1

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

Chembl185989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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