CID 85351

Tetradecanoic acid, octyl ester

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCCCCCCCCCCC(=O)OCCCCCCCC

InChI

InChI=1S/C22H44O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22(23)24-21-19-17-10-8-6-4-2/h3-21H2,1-2H3

InChIKey

QWPNJOHZHSJFIY-UHFFFAOYSA-N

Compound name

octyl tetradecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 3440
Patents: 340.33414 Da
Monoisotopic Mass: 9.8
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]+	341.34142	197.1
[M+Na]+	363.32336	197.8
[M-H]-	339.32686	194.4
[M+NH4]+	358.36796	210.9
[M+K]+	379.29730	194.2
[M+H-H2O]+	323.33140	189.6
[M+HCOO]-	385.33234	215.3
[M+CH3COO]-	399.34799	218.4
[M+Na-2H]-	361.30881	194.3
[M]+	340.33359	206.0
[M]-	340.33469	206.0

Literature stripe

literature stripe

Patent stripe

patents stripe