CID 87250660

Octyldodecyl ethylhexanoate

Structural Information

Molecular Formula

C₂₈H₅₆O₂

SMILES

CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CC)CCCC

InChI

InChI=1S/C28H56O2/c1-5-9-12-14-16-17-18-20-22-25-27(24-21-19-15-13-10-6-2)30-28(29)26(8-4)23-11-7-3/h26-27H,5-25H2,1-4H3

InChIKey

GMQVMHJIJXOVMV-UHFFFAOYSA-N

Compound name

icosan-9-yl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 424.42804 Da
Monoisotopic Mass: 12.6
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]+	425.43532	220.1
[M+Na]+	447.41726	225.2
[M+NH4]+	442.46186	227.7
[M+K]+	463.39120	226.4
[M-H]-	423.42076	213.0
[M+Na-2H]-	445.40271	217.4
[M]+	424.42749	219.8
[M]-	424.42859	219.8

Literature stripe

literature stripe

Patent stripe

patents stripe