CID 110401

Hexadecyl 4-chlorobutanoate

Structural Information

Molecular Formula

C₂₀H₃₉ClO₂

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCl

InChI

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

InChIKey

AIPUZHUOTILFRS-UHFFFAOYSA-N

Compound name

hexadecyl 4-chlorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.26385 Da
Monoisotopic Mass: 8.6
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]+	347.271126	193.5
[M+Na]+	369.253068	195.9
[M-H]-	345.256574	191.2
[M+NH4]+	364.297673	207.9
[M+K]+	385.227008	190.5
[M+H-H2O]+	329.261110	187.2
[M+HCOO]-	391.262051	207.9
[M+CH3COO]-	405.277701	216.0
[M+Na-2H]-	367.238516	191.4
[M]+	346.26330142	203.4
[M]-	346.26439858	203.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.