PubChemLite - Lj 1152 (C25H30F6N4O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C25H30F6N4O/c26-24(27,28)20-3-1-5-22(17-20)34-11-7-32(8-12-34)15-16-36-19-33-9-13-35(14-10-33)23-6-2-4-21(18-23)25(29,30)31/h1-6,17-18H,7-16,19H2

InChIKey

LUUWIZSKHJYRGF-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine

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]+	517.23964	229.0
[M+Na]+	539.22158	231.9
[M-H]-	515.22508	226.1
[M+NH4]+	534.26618	228.3
[M+K]+	555.19552	222.9
[M+H-H2O]+	499.22962	209.4
[M+HCOO]-	561.23056	228.1
[M+CH3COO]-	575.24621	241.2
[M+Na-2H]-	537.20703	224.8
[M]+	516.23181	215.0
[M]-	516.23291	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.23964

229.0

[M+Na]+

539.22158

231.9

[M-H]-

515.22508

226.1

[M+NH4]+

534.26618

228.3

[M+K]+

555.19552

222.9

[M+H-H2O]+

499.22962

209.4

[M+HCOO]-

561.23056

228.1

[M+CH3COO]-

575.24621

241.2

[M+Na-2H]-

537.20703

224.8

[M]+

516.23181

215.0

[M]-

516.23291

215.0

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

Lj 1152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe