PubChemLite - Schembl4325785 (C20H19ClN4O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CNC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C20H19ClN4O5/c1-23(2)15(26)9-22-19(29)14-11-24-6-7-25(10-12-4-3-5-13(21)8-12)20(30)16(24)18(28)17(14)27/h3-8,11,28H,9-10H2,1-2H3,(H,22,29)

InChIKey

FEZRLKSKLIDMIE-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-9-hydroxy-1,8-dioxopyrido[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]+	431.11168	196.5
[M+Na]+	453.09362	205.5
[M-H]-	429.09712	202.4
[M+NH4]+	448.13822	205.0
[M+K]+	469.06756	201.1
[M+H-H2O]+	413.10166	187.2
[M+HCOO]-	475.10260	212.0
[M+CH3COO]-	489.11825	233.5
[M+Na-2H]-	451.07907	198.2
[M]+	430.10385	203.2
[M]-	430.10495	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.11168

196.5

[M+Na]+

453.09362

205.5

[M-H]-

429.09712

202.4

[M+NH4]+

448.13822

205.0

[M+K]+

469.06756

201.1

[M+H-H2O]+

413.10166

187.2

[M+HCOO]-

475.10260

212.0

[M+CH3COO]-

489.11825

233.5

[M+Na-2H]-

451.07907

198.2

[M]+

430.10385

203.2

[M]-

430.10495

203.2

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

Schembl4325785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe