PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-nitrophenylthio)propyl)piperazine (C29H33F2N3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C29H33F2N3O3S/c30-24-7-3-22(4-8-24)29(23-5-9-25(31)10-6-23)2-1-15-32-16-18-33(19-17-32)20-27(35)21-38-28-13-11-26(12-14-28)34(36)37/h3-14,27,29,35H,1-2,15-21H2

InChIKey

KTKHVQLANZPVRD-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-nitrophenyl)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]+	542.22835	226.1
[M+Na]+	564.21029	225.2
[M-H]-	540.21379	229.4
[M+NH4]+	559.25489	225.7
[M+K]+	580.18423	212.8
[M+H-H2O]+	524.21833	215.8
[M+HCOO]-	586.21927	231.3
[M+CH3COO]-	600.23492	240.3
[M+Na-2H]-	562.19574	222.5
[M]+	541.22052	219.8
[M]-	541.22162	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.22835

226.1

[M+Na]+

564.21029

225.2

[M-H]-

540.21379

229.4

[M+NH4]+

559.25489

225.7

[M+K]+

580.18423

212.8

[M+H-H2O]+

524.21833

215.8

[M+HCOO]-

586.21927

231.3

[M+CH3COO]-

600.23492

240.3

[M+Na-2H]-

562.19574

222.5

[M]+

541.22052

219.8

[M]-

541.22162

219.8

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-nitrophenylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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