CID 44151333

Tetradecyl isononanoate

Structural Information

Molecular Formula

C₂₃H₄₆O₂

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCCC(C)C

InChI

InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)20-17-15-16-19-22(2)3/h22H,4-21H2,1-3H3

InChIKey

YALQPLPKVALUTE-UHFFFAOYSA-N

Compound name

tetradecyl 7-methyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 354.3498 Da
Monoisotopic Mass: 10.0
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]+	355.357076	202.4
[M+Na]+	377.339018	202.5
[M-H]-	353.342524	199.6
[M+NH4]+	372.383623	215.6
[M+K]+	393.312958	199.1
[M+H-H2O]+	337.347060	194.8
[M+HCOO]-	399.348001	219.3
[M+CH3COO]-	413.363651	222.0
[M+Na-2H]-	375.324466	197.8
[M]+	354.34925142	211.0
[M]-	354.35034858	211.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe