PubChemLite - Schembl13712316 (C22H20FN3O4S)

Structural Information

Molecular Formula

SMILES

C1CC2C(C1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=CC=CC=C4N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C22H20FN3O4S/c23-14-10-8-13(9-11-14)12-26-17-6-3-4-15(17)20(27)19(22(26)28)21-24-16-5-1-2-7-18(16)31(29,30)25-21/h1-2,5,7-11,15,17,27H,3-4,6,12H2,(H,24,25)

InChIKey

UTKKSSGXMHCAKX-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-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]+	442.12312	201.9
[M+Na]+	464.10506	211.6
[M-H]-	440.10856	205.8
[M+NH4]+	459.14966	212.0
[M+K]+	480.07900	203.4
[M+H-H2O]+	424.11310	191.9
[M+HCOO]-	486.11404	207.8
[M+CH3COO]-	500.12969	209.2
[M+Na-2H]-	462.09051	200.8
[M]+	441.11529	200.4
[M]-	441.11639	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.12312

201.9

[M+Na]+

464.10506

211.6

[M-H]-

440.10856

205.8

[M+NH4]+

459.14966

212.0

[M+K]+

480.07900

203.4

[M+H-H2O]+

424.11310

191.9

[M+HCOO]-

486.11404

207.8

[M+CH3COO]-

500.12969

209.2

[M+Na-2H]-

462.09051

200.8

[M]+

441.11529

200.4

[M]-

441.11639

200.4

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

Schembl13712316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe