PubChemLite - 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-chloropyridin-2-yl)-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]+	389.11235	188.5
[M+Na]+	411.09429	202.6
[M+NH4]+	406.13889	193.3
[M+K]+	427.06823	198.4
[M-H]-	387.09779	190.1
[M+Na-2H]-	409.07974	193.7
[M]+	388.10452	190.9
[M]-	388.10562	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.11235

188.5

[M+Na]+

411.09429

202.6

[M+NH4]+

406.13889

193.3

[M+K]+

427.06823

198.4

[M-H]-

387.09779

190.1

[M+Na-2H]-

409.07974

193.7

[M]+

388.10452

190.9

[M]-

388.10562

190.9

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

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