PubChemLite - 2h-imidazole-4-ethanamine, n-[[4-[[5,6-dichloro-2-(4-piperidinyl)-1h-benzimidazol-1-yl]methyl]phenyl]methyl]- (C25H28Cl2N6)

Structural Information

Molecular Formula

SMILES

C1CNCCC1C2=NC3=CC(=C(C=C3N2CC4=CC=C(C=C4)CNCCC5=NCN=C5)Cl)Cl

InChI

InChI=1S/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,19,28-29H,5-10,13,15-16H2

InChIKey

DPMLJBSOWVFPHZ-UHFFFAOYSA-N

Compound name

N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]-2-(2H-imidazol-4-yl)ethanamine

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]+	483.18254	214.1
[M+Na]+	505.16448	221.2
[M-H]-	481.16798	218.7
[M+NH4]+	500.20908	219.3
[M+K]+	521.13842	210.5
[M+H-H2O]+	465.17252	200.0
[M+HCOO]-	527.17346	218.3
[M+CH3COO]-	541.18911	219.5
[M+Na-2H]-	503.14993	210.6
[M]+	482.17471	214.6
[M]-	482.17581	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18254

214.1

[M+Na]+

505.16448

221.2

[M-H]-

481.16798

218.7

[M+NH4]+

500.20908

219.3

[M+K]+

521.13842

210.5

[M+H-H2O]+

465.17252

200.0

[M+HCOO]-

527.17346

218.3

[M+CH3COO]-

541.18911

219.5

[M+Na-2H]-

503.14993

210.6

[M]+

482.17471

214.6

[M]-

482.17581

214.6

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

2h-imidazole-4-ethanamine, n-[[4-[[5,6-dichloro-2-(4-piperidinyl)-1h-benzimidazol-1-yl]methyl]phenyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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