CID 3086057

P-phenoxybenzotrichloride

Structural Information

Molecular Formula

C₁₃H₉Cl₃O

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C(Cl)(Cl)Cl

InChI

InChI=1S/C13H9Cl3O/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H

InChIKey

GWYQTSRUEQBENW-UHFFFAOYSA-N

Compound name

1-phenoxy-4-(trichloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 285.9719 Da
Monoisotopic Mass: 5.1
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]+	286.97918	158.1
[M+Na]+	308.96112	167.7
[M-H]-	284.96462	162.9
[M+NH4]+	304.00572	175.0
[M+K]+	324.93506	161.0
[M+H-H2O]+	268.96916	153.0
[M+HCOO]-	330.97010	166.1
[M+CH3COO]-	344.98575	195.6
[M+Na-2H]-	306.94657	164.0
[M]+	285.97135	161.7
[M]-	285.97245	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe