PubChemLite - Chembl458096 (C25H24ClN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)Cl)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H24ClN3O4/c1-31-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3

InChIKey

SFIPISOKLDFWCB-UHFFFAOYSA-N

Compound name

1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone

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]+	466.15282	213.0
[M+Na]+	488.13476	219.2
[M-H]-	464.13826	222.8
[M+NH4]+	483.17936	216.9
[M+K]+	504.10870	214.8
[M+H-H2O]+	448.14280	200.2
[M+HCOO]-	510.14374	219.7
[M+CH3COO]-	524.15939	220.0
[M+Na-2H]-	486.12021	210.6
[M]+	465.14499	215.1
[M]-	465.14609	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15282

213.0

[M+Na]+

488.13476

219.2

[M-H]-

464.13826

222.8

[M+NH4]+

483.17936

216.9

[M+K]+

504.10870

214.8

[M+H-H2O]+

448.14280

200.2

[M+HCOO]-

510.14374

219.7

[M+CH3COO]-

524.15939

220.0

[M+Na-2H]-

486.12021

210.6

[M]+

465.14499

215.1

[M]-

465.14609

215.1

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

Chembl458096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe