PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine (C30H36F2N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCC4=CC=CC=C4)O

InChI

InChI=1S/C30H36F2N2OS/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-33-17-19-34(20-18-33)21-29(35)23-36-22-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,35H,4,7,16-23H2

InChIKey

SVRLSZPXGSBDMH-UHFFFAOYSA-N

Compound name

1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-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]+	511.25893	222.9
[M+Na]+	533.24087	223.8
[M-H]-	509.24437	225.9
[M+NH4]+	528.28547	224.9
[M+K]+	549.21481	214.3
[M+H-H2O]+	493.24891	208.4
[M+HCOO]-	555.24985	227.1
[M+CH3COO]-	569.26550	225.9
[M+Na-2H]-	531.22632	216.7
[M]+	510.25110	218.4
[M]-	510.25220	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25893

222.9

[M+Na]+

533.24087

223.8

[M-H]-

509.24437

225.9

[M+NH4]+

528.28547

224.9

[M+K]+

549.21481

214.3

[M+H-H2O]+

493.24891

208.4

[M+HCOO]-

555.24985

227.1

[M+CH3COO]-

569.26550

225.9

[M+Na-2H]-

531.22632

216.7

[M]+

510.25110

218.4

[M]-

510.25220

218.4

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-hydroxy-3-phenylmethylthiopropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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