PubChemLite - Chembl180729 (C26H25Cl2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H25Cl2N5O2/c1-19-3-2-4-23(15-19)31-11-13-32(14-12-31)25(34)18-33(26(35)20-7-9-29-10-8-20)30-17-21-5-6-22(27)16-24(21)28/h2-10,15-17H,11-14,18H2,1H3/b30-17+

InChIKey

SXVAKKIXVZROEI-OCSSWDANSA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-[2-[4-(3-methylphenyl)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]+	510.14580	219.9
[M+Na]+	532.12774	224.1
[M-H]-	508.13124	228.6
[M+NH4]+	527.17234	223.0
[M+K]+	548.10168	217.0
[M+H-H2O]+	492.13578	205.8
[M+HCOO]-	554.13672	227.4
[M+CH3COO]-	568.15237	225.5
[M+Na-2H]-	530.11319	218.6
[M]+	509.13797	221.5
[M]-	509.13907	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14580

219.9

[M+Na]+

532.12774

224.1

[M-H]-

508.13124

228.6

[M+NH4]+

527.17234

223.0

[M+K]+

548.10168

217.0

[M+H-H2O]+

492.13578

205.8

[M+HCOO]-

554.13672

227.4

[M+CH3COO]-

568.15237

225.5

[M+Na-2H]-

530.11319

218.6

[M]+

509.13797

221.5

[M]-

509.13907

221.5

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

Chembl180729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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