PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-ethoxycarbonylmethoxy-3-phenylthiopropyl)piperazine (C33H40F2N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H40F2N2O3S/c1-2-39-33(38)24-40-30(25-41-31-7-4-3-5-8-31)23-37-21-19-36(20-22-37)18-6-9-32(26-10-14-28(34)15-11-26)27-12-16-29(35)17-13-27/h3-5,7-8,10-17,30,32H,2,6,9,18-25H2,1H3

InChIKey

RMTRBMHNYDCJPE-UHFFFAOYSA-N

Compound name

ethyl 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetate

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]+	583.28005	241.6
[M+Na]+	605.26199	240.8
[M-H]-	581.26549	245.3
[M+NH4]+	600.30659	240.9
[M+K]+	621.23593	233.2
[M+H-H2O]+	565.27003	226.0
[M+HCOO]-	627.27097	245.6
[M+CH3COO]-	641.28662	254.4
[M+Na-2H]-	603.24744	233.7
[M]+	582.27222	241.0
[M]-	582.27332	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.28005

241.6

[M+Na]+

605.26199

240.8

[M-H]-

581.26549

245.3

[M+NH4]+

600.30659

240.9

[M+K]+

621.23593

233.2

[M+H-H2O]+

565.27003

226.0

[M+HCOO]-

627.27097

245.6

[M+CH3COO]-

641.28662

254.4

[M+Na-2H]-

603.24744

233.7

[M]+

582.27222

241.0

[M]-

582.27332

241.0

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-(2-ethoxycarbonylmethoxy-3-phenylthiopropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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