PubChemLite - Cyclohexyl-{4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine (C27H34Cl2N6)

Structural Information

Molecular Formula

SMILES

CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CCCCC3)C4=CC(=C(C=C4)Cl)Cl)C5CCNCC5

InChI

InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)

InChIKey

UQFRSHRWRKYNDE-UHFFFAOYSA-N

Compound name

N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]pyrimidin-2-amine

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]+	513.22948	225.6
[M+Na]+	535.21142	228.8
[M-H]-	511.21492	230.2
[M+NH4]+	530.25602	226.1
[M+K]+	551.18536	217.9
[M+H-H2O]+	495.21946	209.5
[M+HCOO]-	557.22040	224.1
[M+CH3COO]-	571.23605	228.2
[M+Na-2H]-	533.19687	219.0
[M]+	512.22165	219.4
[M]-	512.22275	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.22948

225.6

[M+Na]+

535.21142

228.8

[M-H]-

511.21492

230.2

[M+NH4]+

530.25602

226.1

[M+K]+

551.18536

217.9

[M+H-H2O]+

495.21946

209.5

[M+HCOO]-

557.22040

224.1

[M+CH3COO]-

571.23605

228.2

[M+Na-2H]-

533.19687

219.0

[M]+

512.22165

219.4

[M]-

512.22275

219.4

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

Cyclohexyl-{4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-3h-imidazol-4-yl]-pyrimidin-2-yl}amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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