CID 15998

1928-47-8

Structural Information

Molecular Formula

C₁₆H₂₁Cl₃O₃

SMILES

CCCCC(CC)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C16H21Cl3O3/c1-3-5-6-11(4-2)9-22-16(20)10-21-15-8-13(18)12(17)7-14(15)19/h7-8,11H,3-6,9-10H2,1-2H3

InChIKey

MNELUOHPQMJXGU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 532
Patents: 366.05563 Da
Monoisotopic Mass: 6.8
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]+	367.06291	179.4
[M+Na]+	389.04485	192.4
[M+NH4]+	384.08945	186.3
[M+K]+	405.01879	184.3
[M-H]-	365.04835	180.0
[M+Na-2H]-	387.03030	183.4
[M]+	366.05508	182.2
[M]-	366.05618	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe