PubChemLite - Schembl6689094 (C22H20FN5O4S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)C(=N)N)O

InChI

InChI=1S/C22H20FN5O4S/c23-13-4-6-16-14(10-13)19(29)18(22(30)28(16)8-7-11-1-2-11)21-26-15-5-3-12(20(24)25)9-17(15)33(31,32)27-21/h3-6,9-11,29H,1-2,7-8H2,(H3,24,25)(H,26,27)

InChIKey

SHWOKIPDHNOFCI-UHFFFAOYSA-N

Compound name

3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboximidamide

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]+	470.12928	206.3
[M+Na]+	492.11122	217.3
[M-H]-	468.11472	209.8
[M+NH4]+	487.15582	208.3
[M+K]+	508.08516	207.5
[M+H-H2O]+	452.11926	197.5
[M+HCOO]-	514.12020	214.8
[M+CH3COO]-	528.13585	212.4
[M+Na-2H]-	490.09667	208.4
[M]+	469.12145	208.6
[M]-	469.12255	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.12928

206.3

[M+Na]+

492.11122

217.3

[M-H]-

468.11472

209.8

[M+NH4]+

487.15582

208.3

[M+K]+

508.08516

207.5

[M+H-H2O]+

452.11926

197.5

[M+HCOO]-

514.12020

214.8

[M+CH3COO]-

528.13585

212.4

[M+Na-2H]-

490.09667

208.4

[M]+

469.12145

208.6

[M]-

469.12255

208.6

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

Schembl6689094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe