CID 21960444

Tridecyl ethylhexanoate

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CCCCCCCCCCCCCOC(=O)C(CC)CCCC

InChI

InChI=1S/C21H42O2/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-21(22)20(6-3)18-8-5-2/h20H,4-19H2,1-3H3

InChIKey

BFRLRPIMWQKGTM-UHFFFAOYSA-N

Compound name

tridecyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 219
Patents: 326.31848 Da
Monoisotopic Mass: 9.1
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]+	327.325756	193.4
[M+Na]+	349.307698	194.4
[M-H]-	325.311204	191.1
[M+NH4]+	344.352303	207.8
[M+K]+	365.281638	191.5
[M+H-H2O]+	309.315740	186.2
[M+HCOO]-	371.316681	211.0
[M+CH3COO]-	385.332331	216.1
[M+Na-2H]-	347.293146	189.9
[M]+	326.31793142	201.3
[M]-	326.31902858	201.3

Literature stripe

literature stripe

Patent stripe

patents stripe