CID 3085110

Propanediol dicaprylate

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCCC(=O)OCCCOC(=O)CCCCCCC
InChI
InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKey
XBBMJUWOCGWHRP-UHFFFAOYSA-N
Compound name
3-octanoyloxypropyl octanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

654
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 188.3
[M+Na]+ 351.25057 190.3
[M-H]- 327.25407 186.4
[M+NH4]+ 346.29517 202.4
[M+K]+ 367.22451 188.4
[M+H-H2O]+ 311.25861 181.2
[M+HCOO]- 373.25955 207.2
[M+CH3COO]- 387.27520 212.5
[M+Na-2H]- 349.23602 186.1
[M]+ 328.26080 197.6
[M]- 328.26190 197.6
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