CID 92006

Lauryl 2-ethylhexanoate

Structural Information

Molecular Formula

C₂₀H₄₀O₂

SMILES

CCCCCCCCCCCCOC(=O)C(CC)CCCC

InChI

InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-16-18-22-20(21)19(6-3)17-8-5-2/h19H,4-18H2,1-3H3

InChIKey

YLKDIPABJFXZRY-UHFFFAOYSA-N

Compound name

dodecyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 312.30283 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]+	313.31011	185.6
[M+Na]+	335.29205	192.8
[M+NH4]+	330.33665	191.0
[M+K]+	351.26599	185.1
[M-H]-	311.29555	184.0
[M+Na-2H]-	333.27750	185.3
[M]+	312.30228	185.8
[M]-	312.30338	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe