CID 1487

2,4-d-meptyl

Structural Information

Molecular Formula

C₁₆H₂₂Cl₂O₃

SMILES

CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

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

InChIKey

GJNVTNDAZUATRV-UHFFFAOYSA-N

Compound name

octan-2-yl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 891
Patents: 332.0946 Da
Monoisotopic Mass: 6.4
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	173.9
[M+Na]+	355.08382	181.2
[M-H]-	331.08732	176.4
[M+NH4]+	350.12842	189.6
[M+K]+	371.05776	176.1
[M+H-H2O]+	315.09186	168.9
[M+HCOO]-	377.09280	185.6
[M+CH3COO]-	391.10845	208.7
[M+Na-2H]-	353.06927	173.6
[M]+	332.09405	182.7
[M]-	332.09515	182.7

Literature stripe

literature stripe

Patent stripe

patents stripe