PubChemLite - Schembl14129883 (C22H19ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19ClN4O4/c23-16-5-1-3-14(9-16)12-27-8-7-26-13-17(19(28)20(29)18(26)22(27)31)21(30)25-11-15-4-2-6-24-10-15/h1-6,9-10,13,29H,7-8,11-12H2,(H,25,30)

InChIKey

SANVLQJHYJNSDJ-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-N-(pyridin-3-ylmethyl)-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]+	439.11678	202.3
[M+Na]+	461.09872	210.4
[M-H]-	437.10222	207.5
[M+NH4]+	456.14332	207.9
[M+K]+	477.07266	202.8
[M+H-H2O]+	421.10676	190.5
[M+HCOO]-	483.10770	212.8
[M+CH3COO]-	497.12335	209.7
[M+Na-2H]-	459.08417	204.2
[M]+	438.10895	203.7
[M]-	438.11005	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11678

202.3

[M+Na]+

461.09872

210.4

[M-H]-

437.10222

207.5

[M+NH4]+

456.14332

207.9

[M+K]+

477.07266

202.8

[M+H-H2O]+

421.10676

190.5

[M+HCOO]-

483.10770

212.8

[M+CH3COO]-

497.12335

209.7

[M+Na-2H]-

459.08417

204.2

[M]+

438.10895

203.7

[M]-

438.11005

203.7

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

Schembl14129883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe