CID 175333

72939-61-8

Structural Information

Molecular Formula

C₂₂H₄₄O₃

SMILES

CCCCCCCCCCCCOCCOC(=O)CCCCCCC

InChI

InChI=1S/C22H44O3/c1-3-5-7-9-10-11-12-13-15-17-19-24-20-21-25-22(23)18-16-14-8-6-4-2/h3-21H2,1-2H3

InChIKey

VXXUPKFMAPFCTR-UHFFFAOYSA-N

Compound name

2-dodecoxyethyl octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 356.32904 Da
Monoisotopic Mass: 8.5
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]+	357.336316	199.9
[M+Na]+	379.318258	200.5
[M-H]-	355.321764	197.2
[M+NH4]+	374.362863	212.9
[M+K]+	395.292198	197.4
[M+H-H2O]+	339.326300	192.1
[M+HCOO]-	401.327241	218.3
[M+CH3COO]-	415.342891	220.1
[M+Na-2H]-	377.303706	197.2
[M]+	356.32849142	210.2
[M]-	356.32958858	210.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe