PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-methoxy-3-phenylthiopropyl)piperazine (C30H36F2N2OS)

Structural Information

Molecular Formula

SMILES

COC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CSC4=CC=CC=C4

InChI

InChI=1S/C30H36F2N2OS/c1-35-28(23-36-29-6-3-2-4-7-29)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,28,30H,5,8,17-23H2,1H3

InChIKey

MLTMTBFVYXFOGY-UHFFFAOYSA-N

Compound name

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)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]+	511.25893	223.9
[M+Na]+	533.24087	235.9
[M+NH4]+	528.28547	229.8
[M+K]+	549.21481	224.1
[M-H]-	509.24437	228.6
[M+Na-2H]-	531.22632	231.7
[M]+	510.25110	227.4
[M]-	510.25220	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25893

223.9

[M+Na]+

533.24087

235.9

[M+NH4]+

528.28547

229.8

[M+K]+

549.21481

224.1

[M-H]-

509.24437

228.6

[M+Na-2H]-

531.22632

231.7

[M]+

510.25110

227.4

[M]-

510.25220

227.4

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-methoxy-3-phenylthiopropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe