PubChemLite - Schembl6232673 (C22H21N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C(=O)O)O

InChI

InChI=1S/C22H21N3O6S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22(28)29)11-17(15)32(30,31)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24)(H,28,29)

InChIKey

KEBCSTASCOWEMF-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-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]+	456.12238	203.1
[M+Na]+	478.10432	212.2
[M-H]-	454.10782	204.1
[M+NH4]+	473.14892	209.9
[M+K]+	494.07826	205.8
[M+H-H2O]+	438.11236	194.3
[M+HCOO]-	500.11330	208.6
[M+CH3COO]-	514.12895	227.5
[M+Na-2H]-	476.08977	204.8
[M]+	455.11455	207.2
[M]-	455.11565	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12238

203.1

[M+Na]+

478.10432

212.2

[M-H]-

454.10782

204.1

[M+NH4]+

473.14892

209.9

[M+K]+

494.07826

205.8

[M+H-H2O]+

438.11236

194.3

[M+HCOO]-

500.11330

208.6

[M+CH3COO]-

514.12895

227.5

[M+Na-2H]-

476.08977

204.8

[M]+

455.11455

207.2

[M]-

455.11565

207.2

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

Schembl6232673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe