CID 89333

Octan-2-yl 2-chloroacetate

Structural Information

Molecular Formula

C₁₀H₁₉ClO₂

SMILES

CCCCCCC(C)OC(=O)CCl

InChI

InChI=1S/C10H19ClO2/c1-3-4-5-6-7-9(2)13-10(12)8-11/h9H,3-8H2,1-2H3

InChIKey

IJDHTIMWHATBKH-UHFFFAOYSA-N

Compound name

octan-2-yl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 206.10736 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]+	207.114636	147.7
[M+Na]+	229.096578	154.1
[M-H]-	205.100084	147.5
[M+NH4]+	224.141183	167.8
[M+K]+	245.070518	151.8
[M+H-H2O]+	189.104620	143.6
[M+HCOO]-	251.105561	164.5
[M+CH3COO]-	265.121211	187.1
[M+Na-2H]-	227.082026	149.9
[M]+	206.10681142	153.2
[M]-	206.10790858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe