PubChemLite - Chembl360741 (C26H25Cl2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H25Cl2N5O3/c1-36-24-5-3-2-4-23(24)31-12-14-32(15-13-31)25(34)18-33(26(35)19-8-10-29-11-9-19)30-17-20-6-7-21(27)16-22(20)28/h2-11,16-17H,12-15,18H2,1H3/b30-17+

InChIKey

QKWNLJWNXFYOIM-OCSSWDANSA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

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]+	526.14068	221.5
[M+Na]+	548.12262	225.4
[M-H]-	524.12612	230.3
[M+NH4]+	543.16722	223.8
[M+K]+	564.09656	219.2
[M+H-H2O]+	508.13066	207.3
[M+HCOO]-	570.13160	229.2
[M+CH3COO]-	584.14725	249.2
[M+Na-2H]-	546.10807	220.5
[M]+	525.13285	224.4
[M]-	525.13395	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.14068

221.5

[M+Na]+

548.12262

225.4

[M-H]-

524.12612

230.3

[M+NH4]+

543.16722

223.8

[M+K]+

564.09656

219.2

[M+H-H2O]+

508.13066

207.3

[M+HCOO]-

570.13160

229.2

[M+CH3COO]-

584.14725

249.2

[M+Na-2H]-

546.10807

220.5

[M]+

525.13285

224.4

[M]-

525.13395

224.4

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

Chembl360741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe