CID 228762

Octyl chloroacetate

Structural Information

Molecular Formula

C₁₀H₁₉ClO₂

SMILES

CCCCCCCCOC(=O)CCl

InChI

InChI=1S/C10H19ClO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-9H2,1H3

InChIKey

NNXMXUSTTDFBDE-UHFFFAOYSA-N

Compound name

octyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
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]+	207.11464	147.7
[M+Na]+	229.09658	154.2
[M-H]-	205.10008	147.3
[M+NH4]+	224.14118	167.8
[M+K]+	245.07052	151.5
[M+H-H2O]+	189.10462	143.4
[M+HCOO]-	251.10556	165.4
[M+CH3COO]-	265.12121	186.3
[M+Na-2H]-	227.08203	151.0
[M]+	206.10681	153.8
[M]-	206.10791	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe