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
3
Annotation Hits

0
References

230
Patents

272.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.20604 170.3
[M+Na]+ 295.18798 173.8
[M-H]- 271.19148 169.3
[M+NH4]+ 290.23258 186.7
[M+K]+ 311.16192 173.4
[M+H-H2O]+ 255.19602 164.1
[M+HCOO]- 317.19696 189.6
[M+CH3COO]- 331.21261 201.5
[M+Na-2H]- 293.17343 169.0
[M]+ 272.19821 177.4
[M]- 272.19931 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe