CID 193810

Octyl-4-chloroacetoacetate

Structural Information

Molecular Formula

C₁₂H₂₁ClO₃

SMILES

CCCCCCCCOC(=O)CC(=O)CCl

InChI

InChI=1S/C12H21ClO3/c1-2-3-4-5-6-7-8-16-12(15)9-11(14)10-13/h2-10H2,1H3

InChIKey

QVBGSRKQOYZMLR-UHFFFAOYSA-N

Compound name

octyl 4-chloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 248.11792 Da
Monoisotopic Mass: 4.0
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]+	249.12520	158.2
[M+Na]+	271.10714	163.9
[M-H]-	247.11064	157.6
[M+NH4]+	266.15174	176.4
[M+K]+	287.08108	161.0
[M+H-H2O]+	231.11518	153.5
[M+HCOO]-	293.11612	174.8
[M+CH3COO]-	307.13177	194.1
[M+Na-2H]-	269.09259	159.3
[M]+	248.11737	165.2
[M]-	248.11847	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe