PubChemLite - Chembl5290101 (C28H21Cl2NO2)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H21Cl2NO2/c29-25-13-11-22(17-26(25)30)12-14-27(32)31-18-23(15-20-7-3-1-4-8-20)28(33)24(19-31)16-21-9-5-2-6-10-21/h1-17H,18-19H2/b14-12+,23-15+,24-16+

InChIKey

ZVKUGNCWKCKYQZ-VEWKPQQZSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-one

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]+	474.10222	215.9
[M+Na]+	496.08416	222.7
[M-H]-	472.08766	224.9
[M+NH4]+	491.12876	223.0
[M+K]+	512.05810	211.6
[M+H-H2O]+	456.09220	204.5
[M+HCOO]-	518.09314	222.8
[M+CH3COO]-	532.10879	222.6
[M+Na-2H]-	494.06961	211.9
[M]+	473.09439	214.8
[M]-	473.09549	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10222

215.9

[M+Na]+

496.08416

222.7

[M-H]-

472.08766

224.9

[M+NH4]+

491.12876

223.0

[M+K]+

512.05810

211.6

[M+H-H2O]+

456.09220

204.5

[M+HCOO]-

518.09314

222.8

[M+CH3COO]-

532.10879

222.6

[M+Na-2H]-

494.06961

211.9

[M]+

473.09439

214.8

[M]-

473.09549

214.8

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

Chembl5290101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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