PubChemLite - Chembl197122 (C24H22Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(O2)C3=C(C=C(C=C3)Cl)Cl)/C(=O)NCCCO

InChI

InChI=1S/C24H22Cl2N2O4/c1-15-3-5-16(6-4-15)23(30)28-21(24(31)27-11-2-12-29)14-18-8-10-22(32-18)19-9-7-17(25)13-20(19)26/h3-10,13-14,29H,2,11-12H2,1H3,(H,27,31)(H,28,30)/b21-14+

InChIKey

PJODPYZLBLFCFX-KGENOOAVSA-N

Compound name

N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

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]+	473.10295	215.4
[M+Na]+	495.08489	221.1
[M-H]-	471.08839	223.9
[M+NH4]+	490.12949	223.8
[M+K]+	511.05883	214.7
[M+H-H2O]+	455.09293	207.9
[M+HCOO]-	517.09387	226.9
[M+CH3COO]-	531.10952	234.4
[M+Na-2H]-	493.07034	211.8
[M]+	472.09512	220.8
[M]-	472.09622	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10295

215.4

[M+Na]+

495.08489

221.1

[M-H]-

471.08839

223.9

[M+NH4]+

490.12949

223.8

[M+K]+

511.05883

214.7

[M+H-H2O]+

455.09293

207.9

[M+HCOO]-

517.09387

226.9

[M+CH3COO]-

531.10952

234.4

[M+Na-2H]-

493.07034

211.8

[M]+

472.09512

220.8

[M]-

472.09622

220.8

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

Chembl197122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe