CID 102916

Ethyl 2-ethylhexanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCC(CC)C(=O)OCC

InChI

InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3

InChIKey

YXAGIRHBJJLWHW-UHFFFAOYSA-N

Compound name

ethyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3383
Patents: 172.14633 Da
Monoisotopic Mass: 3.3
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]+	173.15361	141.7
[M+Na]+	195.13555	151.0
[M+NH4]+	190.18015	148.8
[M+K]+	211.10949	145.6
[M-H]-	171.13905	140.6
[M+Na-2H]-	193.12100	144.1
[M]+	172.14578	142.4
[M]-	172.14688	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe