CID 13579

2-chloroethyl palmitate

Structural Information

Molecular Formula

C₁₈H₃₅ClO₂

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCl

InChI

InChI=1S/C18H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h2-17H2,1H3

InChIKey

CPFFARIYTPCNJA-UHFFFAOYSA-N

Compound name

2-chloroethyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 25
Patents: 318.23254 Da
Monoisotopic Mass: 8.0
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]+	319.23982	184.5
[M+Na]+	341.22176	187.7
[M-H]-	317.22526	182.6
[M+NH4]+	336.26636	200.1
[M+K]+	357.19570	182.9
[M+H-H2O]+	301.22980	178.6
[M+HCOO]-	363.23074	199.6
[M+CH3COO]-	377.24639	210.1
[M+Na-2H]-	339.20721	183.5
[M]+	318.23199	193.7
[M]-	318.23309	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe