PubChemLite - 2h-benzimidazol-2-one, 1,3-dihydro-1-(1-(4,4-bis(4-fluorophenyl)cyclohexyl)-4-piperidinyl)-5-chloro- (C30H30ClF2N3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1N2CCC(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/C30H30ClF2N3O/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/h1-10,19,25-26H,11-18H2,(H,34,37)

InChIKey

CLJZEQUNJRKVCI-UHFFFAOYSA-N

Compound name

3-[1-[4,4-bis(4-fluorophenyl)cyclohexyl]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]+	522.21178	229.6
[M+Na]+	544.19372	236.8
[M-H]-	520.19722	237.0
[M+NH4]+	539.23832	235.1
[M+K]+	560.16766	225.0
[M+H-H2O]+	504.20176	212.7
[M+HCOO]-	566.20270	233.1
[M+CH3COO]-	580.21835	234.1
[M+Na-2H]-	542.17917	223.6
[M]+	521.20395	222.4
[M]-	521.20505	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.21178

229.6

[M+Na]+

544.19372

236.8

[M-H]-

520.19722

237.0

[M+NH4]+

539.23832

235.1

[M+K]+

560.16766

225.0

[M+H-H2O]+

504.20176

212.7

[M+HCOO]-

566.20270

233.1

[M+CH3COO]-

580.21835

234.1

[M+Na-2H]-

542.17917

223.6

[M]+

521.20395

222.4

[M]-

521.20505

222.4

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

2h-benzimidazol-2-one, 1,3-dihydro-1-(1-(4,4-bis(4-fluorophenyl)cyclohexyl)-4-piperidinyl)-5-chloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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