PubChemLite - 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((methylphenylamino)methyl)-1-piperazineethanol (C30H37F2N3O)

Structural Information

Molecular Formula

SMILES

CN(CC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)O)C4=CC=CC=C4

InChI

InChI=1S/C30H37F2N3O/c1-33(28-6-3-2-4-7-28)22-29(36)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3

InChIKey

NMSBFDKFFPXEIV-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol

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]+	494.29775	223.9
[M+Na]+	516.27969	223.5
[M-H]-	492.28319	228.3
[M+NH4]+	511.32429	225.9
[M+K]+	532.25363	216.1
[M+H-H2O]+	476.28773	208.0
[M+HCOO]-	538.28867	233.9
[M+CH3COO]-	552.30432	245.3
[M+Na-2H]-	514.26514	219.2
[M]+	493.28992	217.4
[M]-	493.29102	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.29775

223.9

[M+Na]+

516.27969

223.5

[M-H]-

492.28319

228.3

[M+NH4]+

511.32429

225.9

[M+K]+

532.25363

216.1

[M+H-H2O]+

476.28773

208.0

[M+HCOO]-

538.28867

233.9

[M+CH3COO]-

552.30432

245.3

[M+Na-2H]-

514.26514

219.2

[M]+

493.28992

217.4

[M]-

493.29102

217.4

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

4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((methylphenylamino)methyl)-1-piperazineethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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