PubChemLite - Benzeneacetamide, n-ethyl-n-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-4-piperidinyl]-4-(methylsulfonyl)- (C35H44F2N4O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC(=CC=C2)F)N3CCN(CC3)C4=CC=C(C=C4)F)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C35H44F2N4O3S/c1-3-41(35(42)25-27-7-13-33(14-8-27)45(2,43)44)32-15-18-38(19-16-32)20-17-34(28-5-4-6-30(37)26-28)40-23-21-39(22-24-40)31-11-9-29(36)10-12-31/h4-14,26,32,34H,3,15-25H2,1-2H3

InChIKey

NNSUCMMTSNNDKF-UHFFFAOYSA-N

Compound name

N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

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]+	639.31752	251.5
[M+Na]+	661.29946	250.0
[M-H]-	637.30296	257.8
[M+NH4]+	656.34406	247.0
[M+K]+	677.27340	242.6
[M+H-H2O]+	621.30750	234.9
[M+HCOO]-	683.30844	251.7
[M+CH3COO]-	697.32409	269.0
[M+Na-2H]-	659.28491	244.2
[M]+	638.30969	245.5
[M]-	638.31079	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.31752

251.5

[M+Na]+

661.29946

250.0

[M-H]-

637.30296

257.8

[M+NH4]+

656.34406

247.0

[M+K]+

677.27340

242.6

[M+H-H2O]+

621.30750

234.9

[M+HCOO]-

683.30844

251.7

[M+CH3COO]-

697.32409

269.0

[M+Na-2H]-

659.28491

244.2

[M]+

638.30969

245.5

[M]-

638.31079

245.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzeneacetamide, n-ethyl-n-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-4-piperidinyl]-4-(methylsulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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