CID 14053

Ethyl 6,8-dichlorooctanoate

Structural Information

Molecular Formula

C₁₀H₁₈Cl₂O₂

SMILES

CCOC(=O)CCCCC(CCCl)Cl

InChI

InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3

InChIKey

RFYDWSNYTVVKBR-UHFFFAOYSA-N

Compound name

ethyl 6,8-dichlorooctanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 82
Patents: 240.06839 Da
Monoisotopic Mass: 3.1
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]+	241.07567	152.4
[M+Na]+	263.05761	159.2
[M-H]-	239.06111	151.6
[M+NH4]+	258.10221	171.5
[M+K]+	279.03155	155.2
[M+H-H2O]+	223.06565	149.2
[M+HCOO]-	285.06659	164.3
[M+CH3COO]-	299.08224	191.7
[M+Na-2H]-	261.04306	154.0
[M]+	240.06784	158.8
[M]-	240.06894	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe