CID 15996

1928-44-5

Structural Information

Molecular Formula

C₁₆H₂₂Cl₂O₃

SMILES

CCCCCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C16H22Cl2O3/c1-2-3-4-5-6-7-10-20-16(19)12-21-15-9-8-13(17)11-14(15)18/h8-9,11H,2-7,10,12H2,1H3

InChIKey

JWEDKKSQRXHXJD-UHFFFAOYSA-N

Compound name

octyl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1195
Patents: 332.0946 Da
Monoisotopic Mass: 6.6
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]+	333.10188	174.4
[M+Na]+	355.08382	181.9
[M-H]-	331.08732	176.8
[M+NH4]+	350.12842	190.1
[M+K]+	371.05776	176.3
[M+H-H2O]+	315.09186	169.2
[M+HCOO]-	377.09280	187.0
[M+CH3COO]-	391.10845	207.9
[M+Na-2H]-	353.06927	175.2
[M]+	332.09405	183.7
[M]-	332.09515	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe