PubChemLite - Schembl4323799 (C24H20Cl2N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN(C(=O)C2=C(C(=O)C(=CN12)C3=CC(=CC=C3)Cl)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H20Cl2N2O3/c1-14(2)20-13-27(11-15-5-3-7-17(25)9-15)24(31)21-23(30)22(29)19(12-28(20)21)16-6-4-8-18(26)10-16/h3-10,12-14,30H,11H2,1-2H3

InChIKey

KDLKMBATMPQKON-UHFFFAOYSA-N

Compound name

7-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl]-9-hydroxy-4-propan-2-ylpyrido[1,2-a]pyrazine-1,8-dione

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]+	455.09236	204.6
[M+Na]+	477.07430	216.7
[M-H]-	453.07780	211.5
[M+NH4]+	472.11890	212.9
[M+K]+	493.04824	208.1
[M+H-H2O]+	437.08234	194.4
[M+HCOO]-	499.08328	212.2
[M+CH3COO]-	513.09893	213.6
[M+Na-2H]-	475.05975	204.3
[M]+	454.08453	211.4
[M]-	454.08563	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.09236

204.6

[M+Na]+

477.07430

216.7

[M-H]-

453.07780

211.5

[M+NH4]+

472.11890

212.9

[M+K]+

493.04824

208.1

[M+H-H2O]+

437.08234

194.4

[M+HCOO]-

499.08328

212.2

[M+CH3COO]-

513.09893

213.6

[M+Na-2H]-

475.05975

204.3

[M]+

454.08453

211.4

[M]-

454.08563

211.4

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

Schembl4323799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe