CID 349945

Propylene glycol dihexanoate

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

CCCCCC(=O)OCC(C)OC(=O)CCCCC

InChI

InChI=1S/C15H28O4/c1-4-6-8-10-14(16)18-12-13(3)19-15(17)11-9-7-5-2/h13H,4-12H2,1-3H3

InChIKey

RMZFJNNOMUICLE-UHFFFAOYSA-N

Compound name

2-hexanoyloxypropyl hexanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 223
Patents: 272.19876 Da
Monoisotopic Mass: 4.3
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]+	273.206036	170.3
[M+Na]+	295.187978	173.8
[M-H]-	271.191484	169.3
[M+NH4]+	290.232583	186.7
[M+K]+	311.161918	173.4
[M+H-H2O]+	255.196020	164.1
[M+HCOO]-	317.196961	189.6
[M+CH3COO]-	331.212611	201.5
[M+Na-2H]-	293.173426	169.0
[M]+	272.19821142	177.4
[M]-	272.19930858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe