PubChemLite - 1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxycinnamyl)piperazine dihydrochloride (C29H32F2N2O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C=C1)/C=C/CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC

InChI

InChI=1S/C29H32F2N2O3/c1-34-26-15-10-23(28(35-2)29(26)36-3)5-4-16-32-17-19-33(20-18-32)27(21-6-11-24(30)12-7-21)22-8-13-25(31)14-9-22/h4-15,27H,16-20H2,1-3H3/b5-4+

InChIKey

GZKPLVNJJQDIBX-SNAWJCMRSA-N

Compound name

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]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]+	495.24538	225.7
[M+Na]+	517.22732	230.0
[M-H]-	493.23082	231.5
[M+NH4]+	512.27192	228.9
[M+K]+	533.20126	222.7
[M+H-H2O]+	477.23536	209.8
[M+HCOO]-	539.23630	237.4
[M+CH3COO]-	553.25195	242.4
[M+Na-2H]-	515.21277	220.5
[M]+	494.23755	223.8
[M]-	494.23865	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24538

225.7

[M+Na]+

517.22732

230.0

[M-H]-

493.23082

231.5

[M+NH4]+

512.27192

228.9

[M+K]+

533.20126

222.7

[M+H-H2O]+

477.23536

209.8

[M+HCOO]-

539.23630

237.4

[M+CH3COO]-

553.25195

242.4

[M+Na-2H]-

515.21277

220.5

[M]+

494.23755

223.8

[M]-

494.23865

223.8

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

1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxycinnamyl)piperazine dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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