CID 122462

Tetradecyl heptanoate

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCCC

InChI

InChI=1S/C21H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-8-6-4-2/h3-20H2,1-2H3

InChIKey

IRYILAALKRHYJL-UHFFFAOYSA-N

Compound name

tetradecyl heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 92
Patents: 326.31848 Da
Monoisotopic Mass: 9.2
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	192.7
[M+Na]+	349.307698	193.8
[M-H]-	325.311204	190.2
[M+NH4]+	344.352303	207.0
[M+K]+	365.281638	190.4
[M+H-H2O]+	309.315740	185.3
[M+HCOO]-	371.316681	211.2
[M+CH3COO]-	385.332331	215.4
[M+Na-2H]-	347.293146	190.4
[M]+	326.31793142	201.2
[M]-	326.31902858	201.2

Literature stripe

literature stripe

Patent stripe

patents stripe