CID 50560

69462-12-0

Structural Information

Molecular Formula

C₁₆H₂₁Cl₃O₃

SMILES

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

InChI

InChI=1S/C16H21Cl3O3/c1-4-11(5-10(2)3)8-22-16(20)9-21-15-7-13(18)12(17)6-14(15)19/h6-7,10-11H,4-5,8-9H2,1-3H3

InChIKey

FSXCVPNYCBTUSM-UHFFFAOYSA-N

Compound name

(2-ethyl-4-methylpentyl) 2-(2,4,5-trichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 366.05563 Da
Monoisotopic Mass: 6.5
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	176.3
[M+Na]+	389.044848	184.2
[M-H]-	365.048354	178.2
[M+NH4]+	384.089453	190.9
[M+K]+	405.018788	178.8
[M+H-H2O]+	349.052890	172.7
[M+HCOO]-	411.053831	181.9
[M+CH3COO]-	425.069481	215.3
[M+Na-2H]-	387.030296	173.6
[M]+	366.05508142	185.0
[M]-	366.05617858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe