(((trifluoromethyl-3 phenyl)-4 piperazinyl-1)-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone (C23H26F3N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(CCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)OC1=O

InChI

InChI=1S/C23H26F3N3O3/c1-27-19-8-7-16(14-21(19)32-22(27)31)20(30)6-3-9-28-10-12-29(13-11-28)18-5-2-4-17(15-18)23(24,25)26/h2,4-5,7-8,14-15,20,30H,3,6,9-13H2,1H3

InChIKey

BOKUIOFJKKQHPU-UHFFFAOYSA-N

Compound name

6-[1-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-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]+	450.199906	208.6
[M+Na]+	472.181848	216.1
[M-H]-	448.185354	210.8
[M+NH4]+	467.226453	214.0
[M+K]+	488.155788	209.9
[M+H-H2O]+	432.189890	195.4
[M+HCOO]-	494.190831	217.0
[M+CH3COO]-	508.206481	228.9
[M+Na-2H]-	470.167296	206.6
[M]+	449.19208142	206.2
[M]-	449.19317858	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.199906

208.6

[M+Na]+

472.181848

216.1

[M-H]-

448.185354

210.8

[M+NH4]+

467.226453

214.0

[M+K]+

488.155788

209.9

[M+H-H2O]+

432.189890

195.4

[M+HCOO]-

494.190831

217.0

[M+CH3COO]-

508.206481

228.9

[M+Na-2H]-

470.167296

206.6

[M]+

449.19208142

206.2

[M]-

449.19317858

206.2

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

(((trifluoromethyl-3 phenyl)-4 piperazinyl-1)-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe