PubChemLite - Chembl2419965 (C22H25F3N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)C

InChI

InChI=1S/C22H25F3N4O2S/c1-14-10-15(2)26-20-19(14)21(31)29(32-20)13-18(30)12-27-6-8-28(9-7-27)17-5-3-4-16(11-17)22(23,24)25/h3-5,10-11,18,30H,6-9,12-13H2,1-2H3

InChIKey

OGGXJGRSPWEOJU-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-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]+	467.17232	210.1
[M+Na]+	489.15426	219.2
[M-H]-	465.15776	210.9
[M+NH4]+	484.19886	216.0
[M+K]+	505.12820	210.9
[M+H-H2O]+	449.16230	198.0
[M+HCOO]-	511.16324	213.9
[M+CH3COO]-	525.17889	216.2
[M+Na-2H]-	487.13971	205.8
[M]+	466.16449	209.2
[M]-	466.16559	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.17232

210.1

[M+Na]+

489.15426

219.2

[M-H]-

465.15776

210.9

[M+NH4]+

484.19886

216.0

[M+K]+

505.12820

210.9

[M+H-H2O]+

449.16230

198.0

[M+HCOO]-

511.16324

213.9

[M+CH3COO]-

525.17889

216.2

[M+Na-2H]-

487.13971

205.8

[M]+

466.16449

209.2

[M]-

466.16559

209.2

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

Chembl2419965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe