CID 1484784

Trans-1,2-bis(4-chlorobenzoyl)ethylene

Structural Information

Molecular Formula

C₁₆H₁₀Cl₂O₂

SMILES

C1=CC(=CC=C1C(=O)/C=C/C(=O)C2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C16H10Cl2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-10H/b10-9+

InChIKey

NOWZMUNUVDBDQQ-MDZDMXLPSA-N

Compound name

(E)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 304.0058 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	305.013076	163.4
[M+Na]+	326.995018	172.6
[M-H]-	302.998524	169.5
[M+NH4]+	322.039623	179.6
[M+K]+	342.968958	165.4
[M+H-H2O]+	287.003060	157.7
[M+HCOO]-	349.004001	176.6
[M+CH3COO]-	363.019651	201.0
[M+Na-2H]-	324.980466	165.5
[M]+	304.00525142	167.1
[M]-	304.00634858	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe