PubChemLite - Schembl4333858 (C23H20ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NCC3=CC=CC=C3)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C23H20ClN3O4/c24-17-8-4-7-16(11-17)13-27-10-9-26-14-18(20(28)21(29)19(26)23(27)31)22(30)25-12-15-5-2-1-3-6-15/h1-8,11,14,29H,9-10,12-13H2,(H,25,30)

InChIKey

ZRDRQMQFSDFWGY-UHFFFAOYSA-N

Compound name

N-benzyl-2-[(3-chlorophenyl)methyl]-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]+	438.12151	202.3
[M+Na]+	460.10345	210.1
[M-H]-	436.10695	208.8
[M+NH4]+	455.14805	209.4
[M+K]+	476.07739	202.7
[M+H-H2O]+	420.11149	191.3
[M+HCOO]-	482.11243	214.0
[M+CH3COO]-	496.12808	210.1
[M+Na-2H]-	458.08890	203.7
[M]+	437.11368	203.8
[M]-	437.11478	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12151

202.3

[M+Na]+

460.10345

210.1

[M-H]-

436.10695

208.8

[M+NH4]+

455.14805

209.4

[M+K]+

476.07739

202.7

[M+H-H2O]+

420.11149

191.3

[M+HCOO]-

482.11243

214.0

[M+CH3COO]-

496.12808

210.1

[M+Na-2H]-

458.08890

203.7

[M]+

437.11368

203.8

[M]-

437.11478

203.8

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

Schembl4333858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe