PubChemLite - Schembl6688104 (C22H22FN3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(C=C2)F)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC=C4OC)O

InChI

InChI=1S/C22H22FN3O5S/c1-12(2)9-10-26-16-8-7-13(23)11-14(16)19(27)18(22(26)28)21-24-15-5-4-6-17(31-3)20(15)32(29,30)25-21/h4-8,11-12,27H,9-10H2,1-3H3,(H,24,25)

InChIKey

URTXKCRWVAEJGQ-UHFFFAOYSA-N

Compound name

6-fluoro-4-hydroxy-3-(8-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one

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]+	460.13371	205.6
[M+Na]+	482.11565	216.5
[M-H]-	458.11915	206.8
[M+NH4]+	477.16025	213.5
[M+K]+	498.08959	209.4
[M+H-H2O]+	442.12369	195.3
[M+HCOO]-	504.12463	212.1
[M+CH3COO]-	518.14028	212.9
[M+Na-2H]-	480.10110	206.8
[M]+	459.12588	210.7
[M]-	459.12698	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13371

205.6

[M+Na]+

482.11565

216.5

[M-H]-

458.11915

206.8

[M+NH4]+

477.16025

213.5

[M+K]+

498.08959

209.4

[M+H-H2O]+

442.12369

195.3

[M+HCOO]-

504.12463

212.1

[M+CH3COO]-

518.14028

212.9

[M+Na-2H]-

480.10110

206.8

[M]+

459.12588

210.7

[M]-

459.12698

210.7

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

Schembl6688104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe