PubChemLite - Chembl180347 (C25H23Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)Cl)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H23Cl2N5O2/c26-21-3-1-19(2-4-21)17-29-32(25(34)20-9-11-28-12-10-20)18-24(33)31-15-13-30(14-16-31)23-7-5-22(27)6-8-23/h1-12,17H,13-16,18H2/b29-17+

InChIKey

MCGWLBVTZLLKKM-STBIYBPSSA-N

Compound name

N-[(E)-(4-chlorophenyl)methylideneamino]-N-[2-[4-(4-chlorophenyl)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]+	496.13018	214.8
[M+Na]+	518.11212	218.5
[M-H]-	494.11562	223.3
[M+NH4]+	513.15672	218.1
[M+K]+	534.08606	211.5
[M+H-H2O]+	478.12016	200.6
[M+HCOO]-	540.12110	222.6
[M+CH3COO]-	554.13675	220.5
[M+Na-2H]-	516.09757	214.8
[M]+	495.12235	215.6
[M]-	495.12345	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.13018

214.8

[M+Na]+

518.11212

218.5

[M-H]-

494.11562

223.3

[M+NH4]+

513.15672

218.1

[M+K]+

534.08606

211.5

[M+H-H2O]+

478.12016

200.6

[M+HCOO]-

540.12110

222.6

[M+CH3COO]-

554.13675

220.5

[M+Na-2H]-

516.09757

214.8

[M]+

495.12235

215.6

[M]-

495.12345

215.6

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

Chembl180347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe