PubChemLite - Schembl14129966 (C21H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=CC(=C1)Cl)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4

InChI

InChI=1S/C21H20ClN3O4S/c1-2-8-29-16-10-14(22)4-3-13(16)11-25-7-6-24-12-15(20-23-5-9-30-20)18(26)19(27)17(24)21(25)28/h3-5,9-10,12,27H,2,6-8,11H2,1H3

InChIKey

ALXIBKQWQFSQOT-UHFFFAOYSA-N

Compound name

2-[(4-chloro-2-propoxyphenyl)methyl]-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[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]+	446.09358	203.2
[M+Na]+	468.07552	213.7
[M-H]-	444.07902	209.5
[M+NH4]+	463.12012	212.3
[M+K]+	484.04946	206.1
[M+H-H2O]+	428.08356	194.3
[M+HCOO]-	490.08450	210.3
[M+CH3COO]-	504.10015	211.9
[M+Na-2H]-	466.06097	200.3
[M]+	445.08575	210.0
[M]-	445.08685	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09358

203.2

[M+Na]+

468.07552

213.7

[M-H]-

444.07902

209.5

[M+NH4]+

463.12012

212.3

[M+K]+

484.04946

206.1

[M+H-H2O]+

428.08356

194.3

[M+HCOO]-

490.08450

210.3

[M+CH3COO]-

504.10015

211.9

[M+Na-2H]-

466.06097

200.3

[M]+

445.08575

210.0

[M]-

445.08685

210.0

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

Schembl14129966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe