PubChemLite - (3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-(3,4-dichlorophenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one (C35H25Cl2NO3)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C/C2=CC=CC=C2)/C(=O)/C1=C\C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)/C=C/C(=O)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C35H25Cl2NO3/c36-31-17-16-28(21-32(31)37)33(39)18-13-24-11-14-27(15-12-24)35(41)38-22-29(19-25-7-3-1-4-8-25)34(40)30(23-38)20-26-9-5-2-6-10-26/h1-21H,22-23H2/b18-13+,29-19-,30-20-

InChIKey

QIHCVXCSOJXAPT-WIGHETCXSA-N

Compound name

(3Z,5Z)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoyl]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]+	578.12843	242.1
[M+Na]+	600.11037	247.2
[M-H]-	576.11387	253.3
[M+NH4]+	595.15497	244.0
[M+K]+	616.08431	236.0
[M+H-H2O]+	560.11841	228.3
[M+HCOO]-	622.11935	246.8
[M+CH3COO]-	636.13500	246.4
[M+Na-2H]-	598.09582	235.2
[M]+	577.12060	241.3
[M]-	577.12170	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.12843

242.1

[M+Na]+

600.11037

247.2

[M-H]-

576.11387

253.3

[M+NH4]+

595.15497

244.0

[M+K]+

616.08431

236.0

[M+H-H2O]+

560.11841

228.3

[M+HCOO]-

622.11935

246.8

[M+CH3COO]-

636.13500

246.4

[M+Na-2H]-

598.09582

235.2

[M]+

577.12060

241.3

[M]-

577.12170

241.3

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

(3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-(3,4-dichlorophenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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