PubChemLite - Schembl6736455 (C22H22N4O5S)

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)N)O

InChI

InChI=1S/C22H22N4O5S/c1-12(2)9-10-26-16-6-4-3-5-14(16)19(27)18(22(26)29)21-24-15-8-7-13(20(23)28)11-17(15)32(30,31)25-21/h3-8,11-12,27H,9-10H2,1-2H3,(H2,23,28)(H,24,25)

InChIKey

WFLYWWLCAQGOCH-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboxamide

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]+	455.13838	204.3
[M+Na]+	477.12032	213.3
[M-H]-	453.12382	206.0
[M+NH4]+	472.16492	211.4
[M+K]+	493.09426	206.6
[M+H-H2O]+	437.12836	195.3
[M+HCOO]-	499.12930	211.5
[M+CH3COO]-	513.14495	211.1
[M+Na-2H]-	475.10577	206.1
[M]+	454.13055	207.2
[M]-	454.13165	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13838

204.3

[M+Na]+

477.12032

213.3

[M-H]-

453.12382

206.0

[M+NH4]+

472.16492

211.4

[M+K]+

493.09426

206.6

[M+H-H2O]+

437.12836

195.3

[M+HCOO]-

499.12930

211.5

[M+CH3COO]-

513.14495

211.1

[M+Na-2H]-

475.10577

206.1

[M]+

454.13055

207.2

[M]-

454.13165

207.2

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

Schembl6736455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe