PubChemLite - Schembl6236224 (C22H20FN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C22H20FN3O5S/c1-31-14-5-6-16-18(11-14)32(29,30)25-21(24-16)19-20(27)15-10-13(23)4-7-17(15)26(22(19)28)9-8-12-2-3-12/h4-7,10-12,27H,2-3,8-9H2,1H3,(H,24,25)

InChIKey

VPWLCJCWGOVEMS-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-methoxy-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	209.3
[M+Na]+	480.10000	221.6
[M-H]-	456.10350	213.4
[M+NH4]+	475.14460	212.6
[M+K]+	496.07394	213.0
[M+H-H2O]+	440.10804	199.3
[M+HCOO]-	502.10898	217.1
[M+CH3COO]-	516.12463	216.2
[M+Na-2H]-	478.08545	210.6
[M]+	457.11023	215.6
[M]-	457.11133	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11806

209.3

[M+Na]+

480.10000

221.6

[M-H]-

456.10350

213.4

[M+NH4]+

475.14460

212.6

[M+K]+

496.07394

213.0

[M+H-H2O]+

440.10804

199.3

[M+HCOO]-

502.10898

217.1

[M+CH3COO]-

516.12463

216.2

[M+Na-2H]-

478.08545

210.6

[M]+

457.11023

215.6

[M]-

457.11133

215.6

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

Schembl6236224

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe