CID 22833480

Schembl5933606

Structural Information

Molecular Formula

C₁₆H₂₁Cl₃O₃

SMILES

CCCC(CC)CCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C16H21Cl3O3/c1-3-5-11(4-2)6-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3

InChIKey

AUJUFEAAGGBXNH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 366.05563 Da
Monoisotopic Mass: 6.9
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]+	367.062906	177.6
[M+Na]+	389.044848	185.7
[M-H]-	365.048354	179.3
[M+NH4]+	384.089453	192.2
[M+K]+	405.018788	179.8
[M+H-H2O]+	349.052890	173.6
[M+HCOO]-	411.053831	184.0
[M+CH3COO]-	425.069481	214.5
[M+Na-2H]-	387.030296	175.9
[M]+	366.05508142	186.7
[M]-	366.05617858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe