CID 229381

Decyl 2-chloroacetate

Structural Information

Molecular Formula

C₁₂H₂₃ClO₂

SMILES

CCCCCCCCCCOC(=O)CCl

InChI

InChI=1S/C12H23ClO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3

InChIKey

WLAYVQKPZABXSY-UHFFFAOYSA-N

Compound name

decyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 234.13866 Da
Monoisotopic Mass: 5.1
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]+	235.14594	157.0
[M+Na]+	257.12788	162.7
[M-H]-	233.13138	156.2
[M+NH4]+	252.17248	176.0
[M+K]+	273.10182	159.5
[M+H-H2O]+	217.13592	152.3
[M+HCOO]-	279.13686	174.1
[M+CH3COO]-	293.15251	192.3
[M+Na-2H]-	255.11333	159.2
[M]+	234.13811	163.9
[M]-	234.13921	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe