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

2
Annotation Hits: 0
References: 219
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]+	273.20604	168.4
[M+Na]+	295.18798	175.4
[M+NH4]+	290.23258	173.1
[M+K]+	311.16192	170.7
[M-H]-	271.19148	165.4
[M+Na-2H]-	293.17343	168.1
[M]+	272.19821	168.1
[M]-	272.19931	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe