CID 70707

2-chloroethyl stearate

Structural Information

Molecular Formula

C₂₀H₃₉ClO₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCl

InChI

InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h2-19H2,1H3

InChIKey

QLBIYHGOHHPBCC-UHFFFAOYSA-N

Compound name

2-chloroethyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 346.26385 Da
Monoisotopic Mass: 9.1
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]+	347.27113	193.5
[M+Na]+	369.25307	195.9
[M-H]-	345.25657	191.2
[M+NH4]+	364.29767	207.9
[M+K]+	385.22701	190.5
[M+H-H2O]+	329.26111	187.2
[M+HCOO]-	391.26205	207.9
[M+CH3COO]-	405.27770	216.0
[M+Na-2H]-	367.23852	191.4
[M]+	346.26330	203.4
[M]-	346.26440	203.4

Literature stripe

literature stripe

Patent stripe

patents stripe