CID 31894

2,4,6-trichlorophenyl acetate

Structural Information

Molecular Formula

C₈H₅Cl₃O₂

SMILES

CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C8H5Cl3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3

InChIKey

RFOCPJZGJNKBOI-UHFFFAOYSA-N

Compound name

(2,4,6-trichlorophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 237.93552 Da
Monoisotopic Mass: 3.8
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]+	238.94280	142.2
[M+Na]+	260.92474	157.5
[M+NH4]+	255.96934	151.1
[M+K]+	276.89868	150.0
[M-H]-	236.92824	143.8
[M+Na-2H]-	258.91019	149.1
[M]+	237.93497	145.8
[M]-	237.93607	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe