PubChemLite - Schembl4320184 (C22H17ClN4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C(=O)NCC4=CC=NC=C4

InChI

InChI=1S/C22H17ClN4O4/c23-16-3-1-2-15(10-16)12-27-9-8-26-13-17(19(28)20(29)18(26)22(27)31)21(30)25-11-14-4-6-24-7-5-14/h1-10,13,29H,11-12H2,(H,25,30)

InChIKey

NGOOUIYKUZVXOZ-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-N-(pyridin-4-ylmethyl)pyrido[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]+	437.10112	201.2
[M+Na]+	459.08306	211.3
[M-H]-	435.08656	207.2
[M+NH4]+	454.12766	207.1
[M+K]+	475.05700	203.4
[M+H-H2O]+	419.09110	189.4
[M+HCOO]-	481.09204	214.5
[M+CH3COO]-	495.10769	209.6
[M+Na-2H]-	457.06851	205.1
[M]+	436.09329	205.4
[M]-	436.09439	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10112

201.2

[M+Na]+

459.08306

211.3

[M-H]-

435.08656

207.2

[M+NH4]+

454.12766

207.1

[M+K]+

475.05700

203.4

[M+H-H2O]+

419.09110

189.4

[M+HCOO]-

481.09204

214.5

[M+CH3COO]-

495.10769

209.6

[M+Na-2H]-

457.06851

205.1

[M]+

436.09329

205.4

[M]-

436.09439

205.4

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

Schembl4320184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe