CID 64293888

Ethyl 6-(4-chlorophenoxy)hexanoate

Structural Information

Molecular Formula

C₁₄H₁₉ClO₃

SMILES

CCOC(=O)CCCCCOC1=CC=C(C=C1)Cl

InChI

InChI=1S/C14H19ClO3/c1-2-17-14(16)6-4-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3

InChIKey

VFCVLDTUBBHKKY-UHFFFAOYSA-N

Compound name

ethyl 6-(4-chlorophenoxy)hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.10226 Da
Monoisotopic Mass: 3.8
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]+	271.10954	160.9
[M+Na]+	293.09148	167.9
[M-H]-	269.09498	163.9
[M+NH4]+	288.13608	178.3
[M+K]+	309.06542	164.2
[M+H-H2O]+	253.09952	155.0
[M+HCOO]-	315.10046	179.2
[M+CH3COO]-	329.11611	196.6
[M+Na-2H]-	291.07693	164.1
[M]+	270.10171	168.0
[M]-	270.10281	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe