PubChemLite - Schembl1182498 (C25H24Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1)CCCNC2=NC(=CC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C25H24Cl2N6O/c26-21-4-1-5-22(27)20(21)14-19-15-23(30-18-9-7-17(16-28)8-10-18)32-25(31-19)29-11-3-13-33-12-2-6-24(33)34/h1,4-5,7-10,15H,2-3,6,11-14H2,(H2,29,30,31,32)

InChIKey

SEJQANSYBJQIAU-UHFFFAOYSA-N

Compound name

4-[[6-[(2,6-dichlorophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]benzonitrile

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	218.7
[M+Na]+	517.12807	227.4
[M-H]-	493.13157	222.6
[M+NH4]+	512.17267	222.5
[M+K]+	533.10201	215.8
[M+H-H2O]+	477.13611	199.5
[M+HCOO]-	539.13705	224.9
[M+CH3COO]-	553.15270	223.0
[M+Na-2H]-	515.11352	215.7
[M]+	494.13830	214.8
[M]-	494.13940	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14613

218.7

[M+Na]+

517.12807

227.4

[M-H]-

493.13157

222.6

[M+NH4]+

512.17267

222.5

[M+K]+

533.10201

215.8

[M+H-H2O]+

477.13611

199.5

[M+HCOO]-

539.13705

224.9

[M+CH3COO]-

553.15270

223.0

[M+Na-2H]-

515.11352

215.7

[M]+

494.13830

214.8

[M]-

494.13940

214.8

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

Schembl1182498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe