PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-methoxyphenylthio)propyl)piperazine (C30H36F2N2O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H36F2N2O2S/c1-36-28-12-14-29(15-13-28)37-22-27(35)21-34-19-17-33(18-20-34)16-2-3-30(23-4-8-25(31)9-5-23)24-6-10-26(32)11-7-24/h4-15,27,30,35H,2-3,16-22H2,1H3

InChIKey

NRDDOTNNYIPGQL-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methoxyphenyl)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]+	527.25388	226.9
[M+Na]+	549.23582	228.3
[M-H]-	525.23932	230.3
[M+NH4]+	544.28042	228.4
[M+K]+	565.20976	219.7
[M+H-H2O]+	509.24386	212.4
[M+HCOO]-	571.24480	231.2
[M+CH3COO]-	585.26045	243.5
[M+Na-2H]-	547.22127	220.2
[M]+	526.24605	224.2
[M]-	526.24715	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.25388

226.9

[M+Na]+

549.23582

228.3

[M-H]-

525.23932

230.3

[M+NH4]+

544.28042

228.4

[M+K]+

565.20976

219.7

[M+H-H2O]+

509.24386

212.4

[M+HCOO]-

571.24480

231.2

[M+CH3COO]-

585.26045

243.5

[M+Na-2H]-

547.22127

220.2

[M]+

526.24605

224.2

[M]-

526.24715

224.2

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-(2-hydroxy-3-(4-methoxyphenylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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