CID 94339

Propylene glycol dicaprylate

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC
InChI
InChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKey
OVYMWJFNQQOJBU-UHFFFAOYSA-N
Compound name
2-octanoyloxypropyl octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

22526
Patents

328.26135 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 188.8
[M+Na]+ 351.25057 190.6
[M-H]- 327.25407 186.9
[M+NH4]+ 346.29517 202.8
[M+K]+ 367.22451 189.1
[M+H-H2O]+ 311.25861 181.8
[M+HCOO]- 373.25955 206.7
[M+CH3COO]- 387.27520 213.3
[M+Na-2H]- 349.23602 185.3
[M]+ 328.26080 197.3
[M]- 328.26190 197.3
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