CID 85994

Hexanoic acid, 2-ethylhexyl ester

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

CCCCCC(=O)OCC(CC)CCCC

InChI

InChI=1S/C14H28O2/c1-4-7-9-11-14(15)16-12-13(6-3)10-8-5-2/h13H,4-12H2,1-3H3

InChIKey

QRNFTMKPBPCPJO-UHFFFAOYSA-N

Compound name

2-ethylhexyl hexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 974
Patents: 228.20892 Da
Monoisotopic Mass: 5.2
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]+	229.21620	159.3
[M+Na]+	251.19814	167.8
[M+NH4]+	246.24274	165.8
[M+K]+	267.17208	161.5
[M-H]-	227.20164	158.0
[M+Na-2H]-	249.18359	160.7
[M]+	228.20837	159.9
[M]-	228.20947	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe