CID 109359

Dioctyl 2,4,4-trimethyladipate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCCOC(=O)CC(C)(C)CC(C)C(=O)OCCCCCCCC
InChI
InChI=1S/C25H48O4/c1-6-8-10-12-14-16-18-28-23(26)21-25(4,5)20-22(3)24(27)29-19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
InChIKey
PZUFQXFABCHDMT-UHFFFAOYSA-N
Compound name
dioctyl 2,4,4-trimethylhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.35526 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 210.1
[M+Na]+ 435.34448 216.4
[M+NH4]+ 430.38908 216.8
[M+K]+ 451.31842 213.0
[M-H]- 411.34798 203.4
[M+Na-2H]- 433.32993 207.3
[M]+ 412.35471 211.6
[M]- 412.35581 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.