CID 543232

14794-32-2

Structural Information

Molecular Formula

C₉H₁₅ClO₃

SMILES

CCOC(=O)CCCCCC(=O)Cl

InChI

InChI=1S/C9H15ClO3/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3

InChIKey

NYZNYLOIPHDFKS-UHFFFAOYSA-N

Compound name

ethyl 7-chloro-7-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 206.07097 Da
Monoisotopic Mass: 2.2
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]+	207.07825	143.7
[M+Na]+	229.06019	153.5
[M+NH4]+	224.10479	150.4
[M+K]+	245.03413	148.1
[M-H]-	205.06369	141.8
[M+Na-2H]-	227.04564	146.0
[M]+	206.07042	144.5
[M]-	206.07152	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe