CID 75824

2630-15-1

Structural Information

Molecular Formula

C₁₆H₂₁Cl₃O₃

SMILES

CCCCCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C16H21Cl3O3/c1-2-3-4-5-6-7-8-21-16(20)11-22-15-10-13(18)12(17)9-14(15)19/h9-10H,2-8,11H2,1H3

InChIKey

VXWISAHTAQYMSH-UHFFFAOYSA-N

Compound name

octyl 2-(2,4,5-trichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 366.05563 Da
Monoisotopic Mass: 7.1
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]+	367.06291	179.4
[M+Na]+	389.04485	192.7
[M+NH4]+	384.08945	186.4
[M+K]+	405.01879	183.8
[M-H]-	365.04835	180.1
[M+Na-2H]-	387.03030	183.7
[M]+	366.05508	182.3
[M]-	366.05618	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.