PubChemLite - Schembl1183348 (C25H24Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC(=O)NC2=NC(=NC(=C2)CC3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)C#N

InChI

InChI=1S/C25H24Cl2N6O/c26-21-5-4-6-22(27)20(21)13-19-14-23(31-24(34)16-33-11-2-1-3-12-33)32-25(30-19)29-18-9-7-17(15-28)8-10-18/h4-10,14H,1-3,11-13,16H2,(H2,29,30,31,32,34)

InChIKey

BBZHQHVQNRETDX-UHFFFAOYSA-N

Compound name

N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]-2-piperidin-1-ylacetamide

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]+	495.14613	216.4
[M+Na]+	517.12807	223.4
[M-H]-	493.13157	219.5
[M+NH4]+	512.17267	218.2
[M+K]+	533.10201	212.4
[M+H-H2O]+	477.13611	197.1
[M+HCOO]-	539.13705	219.9
[M+CH3COO]-	553.15270	219.8
[M+Na-2H]-	515.11352	215.2
[M]+	494.13830	209.9
[M]-	494.13940	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14613

216.4

[M+Na]+

517.12807

223.4

[M-H]-

493.13157

219.5

[M+NH4]+

512.17267

218.2

[M+K]+

533.10201

212.4

[M+H-H2O]+

477.13611

197.1

[M+HCOO]-

539.13705

219.9

[M+CH3COO]-

553.15270

219.8

[M+Na-2H]-

515.11352

215.2

[M]+

494.13830

209.9

[M]-

494.13940

209.9

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

Schembl1183348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe