108612-67-5 (C24H25ClN6O)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl)C5=NC=CC(=O)N5

InChI

InChI=1S/C24H25ClN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

InChIKey

WFTAQKWTCMQERD-UHFFFAOYSA-N

Compound name

2-[[1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-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]+	449.185106	207.5
[M+Na]+	471.167048	215.1
[M-H]-	447.170554	214.1
[M+NH4]+	466.211653	211.9
[M+K]+	487.140988	205.7
[M+H-H2O]+	431.175090	193.0
[M+HCOO]-	493.176031	216.9
[M+CH3COO]-	507.191681	214.1
[M+Na-2H]-	469.152496	208.1
[M]+	448.17728142	207.2
[M]-	448.17837858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.185106

207.5

[M+Na]+

471.167048

215.1

[M-H]-

447.170554

214.1

[M+NH4]+

466.211653

211.9

[M+K]+

487.140988

205.7

[M+H-H2O]+

431.175090

193.0

[M+HCOO]-

493.176031

216.9

[M+CH3COO]-

507.191681

214.1

[M+Na-2H]-

469.152496

208.1

[M]+

448.17728142

207.2

[M]-

448.17837858

207.2

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

108612-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe