PubChemLite - Schembl4328063 (C20H17ClFN3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CCCC4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C20H17ClFN3O3S/c21-14-5-1-3-12(15(14)22)4-2-7-24-8-9-25-11-13(19-23-6-10-29-19)17(26)18(27)16(25)20(24)28/h1,3,5-6,10-11,27H,2,4,7-9H2

InChIKey

VFIBESMVELILGQ-UHFFFAOYSA-N

Compound name

2-[3-(3-chloro-2-fluorophenyl)propyl]-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]+	434.07358	198.7
[M+Na]+	456.05552	210.1
[M-H]-	432.05902	203.7
[M+NH4]+	451.10012	208.4
[M+K]+	472.02946	201.4
[M+H-H2O]+	416.06356	189.1
[M+HCOO]-	478.06450	205.0
[M+CH3COO]-	492.08015	207.5
[M+Na-2H]-	454.04097	195.5
[M]+	433.06575	203.0
[M]-	433.06685	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.07358

198.7

[M+Na]+

456.05552

210.1

[M-H]-

432.05902

203.7

[M+NH4]+

451.10012

208.4

[M+K]+

472.02946

201.4

[M+H-H2O]+

416.06356

189.1

[M+HCOO]-

478.06450

205.0

[M+CH3COO]-

492.08015

207.5

[M+Na-2H]-

454.04097

195.5

[M]+

433.06575

203.0

[M]-

433.06685

203.0

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

Schembl4328063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe