PubChemLite - Schembl4315335 (C22H19ClFN3O5S)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)NS(=O)(=O)CC3=CC=CC=C3)O)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H19ClFN3O5S/c23-16-10-15(6-7-17(16)24)11-27-9-8-26-12-18(20(28)21(29)19(26)22(27)30)25-33(31,32)13-14-4-2-1-3-5-14/h1-7,10,12,25,29H,8-9,11,13H2

InChIKey

SGUBAFZFGNBBKF-UHFFFAOYSA-N

Compound name

N-[2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]-1-phenylmethanesulfonamide

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]+	492.07908	210.6
[M+Na]+	514.06102	219.9
[M-H]-	490.06452	216.2
[M+NH4]+	509.10562	216.3
[M+K]+	530.03496	212.0
[M+H-H2O]+	474.06906	200.2
[M+HCOO]-	536.07000	216.5
[M+CH3COO]-	550.08565	235.3
[M+Na-2H]-	512.04647	212.3
[M]+	491.07125	214.3
[M]-	491.07235	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.07908

210.6

[M+Na]+

514.06102

219.9

[M-H]-

490.06452

216.2

[M+NH4]+

509.10562

216.3

[M+K]+

530.03496

212.0

[M+H-H2O]+

474.06906

200.2

[M+HCOO]-

536.07000

216.5

[M+CH3COO]-

550.08565

235.3

[M+Na-2H]-

512.04647

212.3

[M]+

491.07125

214.3

[M]-

491.07235

214.3

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

Schembl4315335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe