CID 620408

146497-07-6

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂O

SMILES

CC1=CC=C(C=C1)C(=O)C=CC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C16H12Cl2O/c1-11-5-7-12(8-6-11)16(19)10-9-13-14(17)3-2-4-15(13)18/h2-10H,1H3

InChIKey

RFYXNLVUTQPPOO-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 290.02652 Da
Monoisotopic Mass: 5.3
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]+	291.033796	161.6
[M+Na]+	313.015738	171.8
[M-H]-	289.019244	167.9
[M+NH4]+	308.060343	178.9
[M+K]+	328.989678	164.2
[M+H-H2O]+	273.023780	156.1
[M+HCOO]-	335.024721	175.3
[M+CH3COO]-	349.040371	200.2
[M+Na-2H]-	311.001186	164.1
[M]+	290.02597142	165.5
[M]-	290.02706858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe