PubChemLite - Chembl201336 (C20H17FN4O5S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN1C2=C(C=C(C=C2)F)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C20H17FN4O5S/c1-24(2)16(26)10-25-14-8-7-11(21)9-12(14)18(27)17(20(25)28)19-22-13-5-3-4-6-15(13)31(29,30)23-19/h3-9,27H,10H2,1-2H3,(H,22,23)

InChIKey

WUZQMFLEFDTVMG-UHFFFAOYSA-N

Compound name

2-[3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]-N,N-dimethylacetamide

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]+	445.09764	198.6
[M+Na]+	467.07958	209.1
[M-H]-	443.08308	201.2
[M+NH4]+	462.12418	207.1
[M+K]+	483.05352	203.2
[M+H-H2O]+	427.08762	188.4
[M+HCOO]-	489.08856	207.5
[M+CH3COO]-	503.10421	206.6
[M+Na-2H]-	465.06503	201.9
[M]+	444.08981	202.5
[M]-	444.09091	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09764

198.6

[M+Na]+

467.07958

209.1

[M-H]-

443.08308

201.2

[M+NH4]+

462.12418

207.1

[M+K]+

483.05352

203.2

[M+H-H2O]+

427.08762

188.4

[M+HCOO]-

489.08856

207.5

[M+CH3COO]-

503.10421

206.6

[M+Na-2H]-

465.06503

201.9

[M]+

444.08981

202.5

[M]-

444.09091

202.5

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

Chembl201336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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