PubChemLite - Chembl1088201 (C22H20FN3O5S)

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)CO)O

InChI

InChI=1S/C22H20FN3O5S/c23-14-4-6-17-15(10-14)20(28)19(22(29)26(17)8-7-12-1-2-12)21-24-16-5-3-13(11-27)9-18(16)32(30,31)25-21/h3-6,9-10,12,27-28H,1-2,7-8,11H2,(H,24,25)

InChIKey

PVXTZUGDCVQHSN-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]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]+	458.11806	207.3
[M+Na]+	480.10000	219.3
[M-H]-	456.10350	210.2
[M+NH4]+	475.14460	210.0
[M+K]+	496.07394	209.9
[M+H-H2O]+	440.10804	197.9
[M+HCOO]-	502.10898	213.8
[M+CH3COO]-	516.12463	213.8
[M+Na-2H]-	478.08545	208.6
[M]+	457.11023	212.2
[M]-	457.11133	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11806

207.3

[M+Na]+

480.10000

219.3

[M-H]-

456.10350

210.2

[M+NH4]+

475.14460

210.0

[M+K]+

496.07394

209.9

[M+H-H2O]+

440.10804

197.9

[M+HCOO]-

502.10898

213.8

[M+CH3COO]-

516.12463

213.8

[M+Na-2H]-

478.08545

208.6

[M]+

457.11023

212.2

[M]-

457.11133

212.2

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

Chembl1088201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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