PubChemLite - Schembl14129873 (C21H17ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)NC(=O)C3=CC=NC=C3)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H17ClN4O4/c22-15-3-1-2-13(10-15)11-26-9-8-25-12-16(18(27)19(28)17(25)21(26)30)24-20(29)14-4-6-23-7-5-14/h1-7,10,12,28H,8-9,11H2,(H,24,29)

InChIKey

WOFUSNHOKOFREV-UHFFFAOYSA-N

Compound name

N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-4-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]+	425.10112	198.0
[M+Na]+	447.08306	206.6
[M-H]-	423.08656	203.4
[M+NH4]+	442.12766	204.2
[M+K]+	463.05700	199.2
[M+H-H2O]+	407.09110	186.5
[M+HCOO]-	469.09204	208.9
[M+CH3COO]-	483.10769	205.9
[M+Na-2H]-	445.06851	200.5
[M]+	424.09329	199.2
[M]-	424.09439	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.10112

198.0

[M+Na]+

447.08306

206.6

[M-H]-

423.08656

203.4

[M+NH4]+

442.12766

204.2

[M+K]+

463.05700

199.2

[M+H-H2O]+

407.09110

186.5

[M+HCOO]-

469.09204

208.9

[M+CH3COO]-

483.10769

205.9

[M+Na-2H]-

445.06851

200.5

[M]+

424.09329

199.2

[M]-

424.09439

199.2

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

Schembl14129873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe