PubChemLite - 1-(1-(4,4-bis(p-fluorophenyl)-2-cyclohexyl)-4-piperidinyl)-5-chloro-2-benzimidazolinone (C30H28ClF2N3O)

Structural Information

Molecular Formula

SMILES

C1CC(C=CC1N2CCC(CC2)N3C4=C(C=C(C=C4)Cl)NC3=O)(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H28ClF2N3O/c31-22-5-10-28-27(19-22)34-29(37)36(28)26-13-17-35(18-14-26)25-11-15-30(16-12-25,20-1-6-23(32)7-2-20)21-3-8-24(33)9-4-21/h1-11,15,19,25-26H,12-14,16-18H2,(H,34,37)

InChIKey

XQUMRJWDSIVOGN-UHFFFAOYSA-N

Compound name

3-[1-[4,4-bis(4-fluorophenyl)cyclohex-2-en-1-yl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one

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]+	520.19618	228.7
[M+Na]+	542.17812	236.9
[M-H]-	518.18162	236.5
[M+NH4]+	537.22272	234.3
[M+K]+	558.15206	224.9
[M+H-H2O]+	502.18616	211.8
[M+HCOO]-	564.18710	233.5
[M+CH3COO]-	578.20275	233.6
[M+Na-2H]-	540.16357	223.7
[M]+	519.18835	222.9
[M]-	519.18945	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19618

228.7

[M+Na]+

542.17812

236.9

[M-H]-

518.18162

236.5

[M+NH4]+

537.22272

234.3

[M+K]+

558.15206

224.9

[M+H-H2O]+

502.18616

211.8

[M+HCOO]-

564.18710

233.5

[M+CH3COO]-

578.20275

233.6

[M+Na-2H]-

540.16357

223.7

[M]+

519.18835

222.9

[M]-

519.18945

222.9

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

1-(1-(4,4-bis(p-fluorophenyl)-2-cyclohexyl)-4-piperidinyl)-5-chloro-2-benzimidazolinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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