PubChemLite - Schembl6686669 (C22H17F4N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17F4N3O4S/c23-13-4-5-16-14(10-13)19(30)18(21(31)29(16)8-7-11-1-2-11)20-27-15-9-12(22(24,25)26)3-6-17(15)34(32,33)28-20/h3-6,9-11,30H,1-2,7-8H2,(H,27,28)

InChIKey

ZBDPKLZAXIEYFM-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]-6-fluoro-4-hydroxyquinolin-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]+	496.09488	212.6
[M+Na]+	518.07682	225.4
[M-H]-	494.08032	212.9
[M+NH4]+	513.12142	214.4
[M+K]+	534.05076	215.3
[M+H-H2O]+	478.08486	200.4
[M+HCOO]-	540.08580	215.7
[M+CH3COO]-	554.10145	218.1
[M+Na-2H]-	516.06227	213.4
[M]+	495.08705	214.2
[M]-	495.08815	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09488

212.6

[M+Na]+

518.07682

225.4

[M-H]-

494.08032

212.9

[M+NH4]+

513.12142

214.4

[M+K]+

534.05076

215.3

[M+H-H2O]+

478.08486

200.4

[M+HCOO]-

540.08580

215.7

[M+CH3COO]-

554.10145

218.1

[M+Na-2H]-

516.06227

213.4

[M]+

495.08705

214.2

[M]-

495.08815

214.2

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

Schembl6686669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe