PubChemLite - Pazinaclone (C25H23ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl

InChI

InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2

InChIKey

DPGKFACWOCLTCA-UHFFFAOYSA-N

Compound name

2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one

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]+	479.14806	210.6
[M+Na]+	501.13000	225.0
[M+NH4]+	496.17460	218.5
[M+K]+	517.10394	219.8
[M-H]-	477.13350	217.8
[M+Na-2H]-	499.11545	215.4
[M]+	478.14023	215.1
[M]-	478.14133	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14806

210.6

[M+Na]+

501.13000

225.0

[M+NH4]+

496.17460

218.5

[M+K]+

517.10394

219.8

[M-H]-

477.13350

217.8

[M+Na-2H]-

499.11545

215.4

[M]+

478.14023

215.1

[M]-

478.14133

215.1

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

Pazinaclone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe