CID 89379

Hexyl 2-ethylhexanoate

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

CCCCCCOC(=O)C(CC)CCCC

InChI

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

InChIKey

HGJAQCVKJLUCKW-UHFFFAOYSA-N

Compound name

hexyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 228.20892 Da
Monoisotopic Mass: 5.3
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	161.4
[M+Na]+	251.19814	165.3
[M-H]-	227.20164	160.5
[M+NH4]+	246.24274	179.7
[M+K]+	267.17208	164.2
[M+H-H2O]+	211.20618	155.6
[M+HCOO]-	273.20712	181.3
[M+CH3COO]-	287.22277	195.4
[M+Na-2H]-	249.18359	161.7
[M]+	228.20837	166.6
[M]-	228.20947	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe