Eszopiclone (C17H17ClN6O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl

InChI

InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

InChIKey

GBBSUAFBMRNDJC-INIZCTEOSA-N

Compound name

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

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]+	389.112346	191.5
[M+Na]+	411.094288	200.1
[M-H]-	387.097794	194.0
[M+NH4]+	406.138893	197.7
[M+K]+	427.068228	193.7
[M+H-H2O]+	371.102330	178.6
[M+HCOO]-	433.103271	197.6
[M+CH3COO]-	447.118921	198.8
[M+Na-2H]-	409.079736	190.6
[M]+	388.10452142	191.5
[M]-	388.10561858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.112346

191.5

[M+Na]+

411.094288

200.1

[M-H]-

387.097794

194.0

[M+NH4]+

406.138893

197.7

[M+K]+

427.068228

193.7

[M+H-H2O]+

371.102330

178.6

[M+HCOO]-

433.103271

197.6

[M+CH3COO]-

447.118921

198.8

[M+Na-2H]-

409.079736

190.6

[M]+

388.10452142

191.5

[M]-

388.10561858

191.5

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

Eszopiclone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe