PubChemLite - Schembl4319034 (C23H19F2N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NCC3=CC=CC=C3F)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C23H19F2N3O4/c24-16-7-5-14(6-8-16)12-28-10-9-27-13-17(20(29)21(30)19(27)23(28)32)22(31)26-11-15-3-1-2-4-18(15)25/h1-8,13,30H,9-12H2,(H,26,31)

InChIKey

BEKJMPQZYXHRAG-UHFFFAOYSA-N

Compound name

N-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

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]+	440.14165	204.4
[M+Na]+	462.12359	212.5
[M-H]-	438.12709	208.6
[M+NH4]+	457.16819	210.6
[M+K]+	478.09753	205.2
[M+H-H2O]+	422.13163	191.0
[M+HCOO]-	484.13257	218.3
[M+CH3COO]-	498.14822	232.1
[M+Na-2H]-	460.10904	204.0
[M]+	439.13382	201.8
[M]-	439.13492	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14165

204.4

[M+Na]+

462.12359

212.5

[M-H]-

438.12709

208.6

[M+NH4]+

457.16819

210.6

[M+K]+

478.09753

205.2

[M+H-H2O]+

422.13163

191.0

[M+HCOO]-

484.13257

218.3

[M+CH3COO]-

498.14822

232.1

[M+Na-2H]-

460.10904

204.0

[M]+

439.13382

201.8

[M]-

439.13492

201.8

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

Schembl4319034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe