CID 109359

68425-96-7

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 214.7
[M+Na]+ 435.34448 219.1
[M-H]- 411.34798 203.7
[M+NH4]+ 430.38908 216.7
[M+K]+ 451.31842 212.1
[M+H-H2O]+ 395.35252 207.4
[M+HCOO]- 457.35346 220.2
[M+CH3COO]- 471.36911 231.2
[M+Na-2H]- 433.32993 209.2
[M]+ 412.35471 214.6
[M]- 412.35581 214.6
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.