CID 66958

Dodecanoic acid, 2-butoxyethyl ester

Structural Information

Molecular Formula

C₁₈H₃₆O₃

SMILES

CCCCCCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3

InChIKey

QJENVPXXRBETHA-UHFFFAOYSA-N

Compound name

2-butoxyethyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 162
Patents: 300.26645 Da
Monoisotopic Mass: 6.4
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]+	301.273726	182.0
[M+Na]+	323.255668	184.3
[M-H]-	299.259174	180.1
[M+NH4]+	318.300273	197.4
[M+K]+	339.229608	182.3
[M+H-H2O]+	283.263710	175.0
[M+HCOO]-	345.264651	201.8
[M+CH3COO]-	359.280301	208.4
[M+Na-2H]-	321.241116	181.4
[M]+	300.26590142	190.8
[M]-	300.26699858	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe