CID 94916

O-chlorophenol chloroacetate

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C8H6Cl2O2/c9-5-8(11)12-7-4-2-1-3-6(7)10/h1-4H,5H2

InChIKey

JXRKGLWMAJPFNL-UHFFFAOYSA-N

Compound name

(2-chlorophenyl) 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 203.97449 Da
Monoisotopic Mass: 2.8
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]+	204.98177	135.2
[M+Na]+	226.96371	145.2
[M-H]-	202.96721	138.6
[M+NH4]+	222.00831	155.7
[M+K]+	242.93765	141.0
[M+H-H2O]+	186.97175	131.6
[M+HCOO]-	248.97269	150.2
[M+CH3COO]-	262.98834	181.4
[M+Na-2H]-	224.94916	141.0
[M]+	203.97394	139.6
[M]-	203.97504	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe