CID 12327

Ethyl undecanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCCCCCCC(=O)OCC

InChI

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChIKey

IAFQYUQIAOWKSB-UHFFFAOYSA-N

Compound name

ethyl undecanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 1090
Patents: 214.19328 Da
Monoisotopic Mass: 5.1
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]+	215.20056	156.3
[M+Na]+	237.18250	160.8
[M-H]-	213.18600	155.5
[M+NH4]+	232.22710	175.3
[M+K]+	253.15644	159.6
[M+H-H2O]+	197.19054	150.6
[M+HCOO]-	259.19148	177.6
[M+CH3COO]-	273.20713	191.6
[M+Na-2H]-	235.16795	158.4
[M]+	214.19273	161.8
[M]-	214.19383	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe