CID 3084549

31644-71-0

Structural Information

Molecular Formula

C₁₅H₁₁Cl₃O₂

SMILES

C1=CC=C(C=C1)C(C(Cl)(Cl)Cl)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H11Cl3O2/c16-15(17,18)13(11-7-3-1-4-8-11)20-14(19)12-9-5-2-6-10-12/h1-10,13H

InChIKey

CDFHHEIBQKAUJL-UHFFFAOYSA-N

Compound name

(2,2,2-trichloro-1-phenylethyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 327.98245 Da
Monoisotopic Mass: 5.2
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]+	328.98973	167.0
[M+Na]+	350.97167	174.7
[M-H]-	326.97517	171.7
[M+NH4]+	346.01627	182.0
[M+K]+	366.94561	168.5
[M+H-H2O]+	310.97971	161.8
[M+HCOO]-	372.98065	173.3
[M+CH3COO]-	386.99630	202.2
[M+Na-2H]-	348.95712	170.7
[M]+	327.98190	170.8
[M]-	327.98300	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe