CID 7642

Bis(2-ethylhexyl) azelate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
InChIKey
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8495
Patents

412.35526 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 216.2
[M+Na]+ 435.34448 215.3
[M-H]- 411.34798 206.4
[M+NH4]+ 430.38908 220.6
[M+K]+ 451.31842 212.8
[M+H-H2O]+ 395.35252 208.2
[M+HCOO]- 457.35346 220.6
[M+CH3COO]- 471.36911 231.5
[M+Na-2H]- 433.32993 208.3
[M]+ 412.35471 216.9
[M]- 412.35581 216.9
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