PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(3,4-dimethoxyphenylthio)-2-hydroxypropyl)piperazine (C31H38F2N2O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)SCC(CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O)OC

InChI

InChI=1S/C31H38F2N2O3S/c1-37-30-14-13-28(20-31(30)38-2)39-22-27(36)21-35-18-16-34(17-19-35)15-3-4-29(23-5-9-25(32)10-6-23)24-7-11-26(33)12-8-24/h5-14,20,27,29,36H,3-4,15-19,21-22H2,1-2H3

InChIKey

SMKDMCOANCWQPN-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-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]+	557.26442	234.6
[M+Na]+	579.24636	236.1
[M-H]-	555.24986	238.2
[M+NH4]+	574.29096	235.1
[M+K]+	595.22030	228.2
[M+H-H2O]+	539.25440	219.9
[M+HCOO]-	601.25534	238.7
[M+CH3COO]-	615.27099	249.6
[M+Na-2H]-	577.23181	227.0
[M]+	556.25659	234.0
[M]-	556.25769	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26442

234.6

[M+Na]+

579.24636

236.1

[M-H]-

555.24986

238.2

[M+NH4]+

574.29096

235.1

[M+K]+

595.22030

228.2

[M+H-H2O]+

539.25440

219.9

[M+HCOO]-

601.25534

238.7

[M+CH3COO]-

615.27099

249.6

[M+Na-2H]-

577.23181

227.0

[M]+

556.25659

234.0

[M]-

556.25769

234.0

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

1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(3,4-dimethoxyphenylthio)-2-hydroxypropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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