PubChemLite - Schembl4328570 (C23H17ClFN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)NC(=O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C23H17ClFN3O4/c24-16-3-1-2-15(10-16)12-28-9-8-27-13-18(21(30)22(31)20(27)23(28)32)26-19(29)11-14-4-6-17(25)7-5-14/h1-10,13,31H,11-12H2,(H,26,29)

InChIKey

NSBOMPCPGQWVMX-UHFFFAOYSA-N

Compound name

N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2-(4-fluorophenyl)acetamide

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]+	454.09645	205.0
[M+Na]+	476.07839	215.6
[M-H]-	452.08189	211.2
[M+NH4]+	471.12299	211.8
[M+K]+	492.05233	207.5
[M+H-H2O]+	436.08643	193.0
[M+HCOO]-	498.08737	218.3
[M+CH3COO]-	512.10302	213.5
[M+Na-2H]-	474.06384	206.8
[M]+	453.08862	208.7
[M]-	453.08972	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.09645

205.0

[M+Na]+

476.07839

215.6

[M-H]-

452.08189

211.2

[M+NH4]+

471.12299

211.8

[M+K]+

492.05233

207.5

[M+H-H2O]+

436.08643

193.0

[M+HCOO]-

498.08737

218.3

[M+CH3COO]-

512.10302

213.5

[M+Na-2H]-

474.06384

206.8

[M]+

453.08862

208.7

[M]-

453.08972

208.7

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

Schembl4328570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe