PubChemLite - Schembl14129794 (C21H18FN3O5)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NCC3=CC=CO3)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C21H18FN3O5/c22-14-5-3-13(4-6-14)11-25-8-7-24-12-16(18(26)19(27)17(24)21(25)29)20(28)23-10-15-2-1-9-30-15/h1-6,9,12,27H,7-8,10-11H2,(H,23,28)

InChIKey

WLMVEQFQFLUSMB-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-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]+	412.13033	195.0
[M+Na]+	434.11227	202.9
[M-H]-	410.11577	201.8
[M+NH4]+	429.15687	202.9
[M+K]+	450.08621	198.3
[M+H-H2O]+	394.12031	184.1
[M+HCOO]-	456.12125	211.0
[M+CH3COO]-	470.13690	224.5
[M+Na-2H]-	432.09772	194.9
[M]+	411.12250	195.4
[M]-	411.12360	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13033

195.0

[M+Na]+

434.11227

202.9

[M-H]-

410.11577

201.8

[M+NH4]+

429.15687

202.9

[M+K]+

450.08621

198.3

[M+H-H2O]+

394.12031

184.1

[M+HCOO]-

456.12125

211.0

[M+CH3COO]-

470.13690

224.5

[M+Na-2H]-

432.09772

194.9

[M]+

411.12250

195.4

[M]-

411.12360

195.4

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

Schembl14129794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe