CID 11855339

Propylheptyl caprylate

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CCCCCCCC(=O)OCC(CCC)CCCCC

InChI

InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3

InChIKey

WHBKVWBGTBULQY-UHFFFAOYSA-N

Compound name

2-propylheptyl octanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1255
Patents: 284.27155 Da
Monoisotopic Mass: 7.3
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]+	285.27883	179.8
[M+Na]+	307.26077	182.0
[M-H]-	283.26427	178.1
[M+NH4]+	302.30537	195.9
[M+K]+	323.23471	179.9
[M+H-H2O]+	267.26881	173.2
[M+HCOO]-	329.26975	198.4
[M+CH3COO]-	343.28540	207.3
[M+Na-2H]-	305.24622	177.9
[M]+	284.27100	186.5
[M]-	284.27210	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe