PubChemLite - Schembl4323925 (C19H19ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=CN2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C19H19ClFN3O4/c1-10(2)18(27)22-14-9-23-5-6-24(19(28)15(23)17(26)16(14)25)8-11-3-4-13(21)12(20)7-11/h3-4,7,9-10,26H,5-6,8H2,1-2H3,(H,22,27)

InChIKey

JWYCKAFEQPFIOD-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]-2-methylpropanamide

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]+	408.11208	191.7
[M+Na]+	430.09402	201.0
[M-H]-	406.09752	194.5
[M+NH4]+	425.13862	201.1
[M+K]+	446.06796	194.8
[M+H-H2O]+	390.10206	182.4
[M+HCOO]-	452.10300	201.7
[M+CH3COO]-	466.11865	225.9
[M+Na-2H]-	428.07947	190.5
[M]+	407.10425	193.4
[M]-	407.10535	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.11208

191.7

[M+Na]+

430.09402

201.0

[M-H]-

406.09752

194.5

[M+NH4]+

425.13862

201.1

[M+K]+

446.06796

194.8

[M+H-H2O]+

390.10206

182.4

[M+HCOO]-

452.10300

201.7

[M+CH3COO]-

466.11865

225.9

[M+Na-2H]-

428.07947

190.5

[M]+

407.10425

193.4

[M]-

407.10535

193.4

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

Schembl4323925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe