CID 14065

Ethyl 6-chloro-6-oxohexanoate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

CCOC(=O)CCCCC(=O)Cl

InChI

InChI=1S/C8H13ClO3/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3

InChIKey

VEOZBFFLKPBVIY-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-6-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 192.05533 Da
Monoisotopic Mass: 1.6
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]+	193.06261	139.3
[M+Na]+	215.04455	149.3
[M+NH4]+	210.08915	146.1
[M+K]+	231.01849	144.1
[M-H]-	191.04805	137.4
[M+Na-2H]-	213.03000	141.8
[M]+	192.05478	140.1
[M]-	192.05588	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe