CID 39744

50628-91-6

Structural Information

Molecular Formula

C₁₀H₁₇ClO₃

SMILES

CCOC(=O)CCCCC(=O)CCCl

InChI

InChI=1S/C10H17ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h2-8H2,1H3

InChIKey

NPJCCMWYKLAISW-UHFFFAOYSA-N

Compound name

ethyl 8-chloro-6-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 220.08662 Da
Monoisotopic Mass: 1.3
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]+	221.09390	148.8
[M+Na]+	243.07584	155.4
[M-H]-	219.07934	148.6
[M+NH4]+	238.12044	168.2
[M+K]+	259.04978	153.0
[M+H-H2O]+	203.08388	144.6
[M+HCOO]-	265.08482	166.1
[M+CH3COO]-	279.10047	188.2
[M+Na-2H]-	241.06129	151.0
[M]+	220.08607	155.1
[M]-	220.08717	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe