CID 74943

Dioctyl azelate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C25H48O4/c1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h3-23H2,1-2H3
InChIKey
XWVQUJDBOICHGH-UHFFFAOYSA-N
Compound name
dioctyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14009
Patents

412.35526 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 215.1
[M+Na]+ 435.34448 214.5
[M-H]- 411.34798 211.9
[M+NH4]+ 430.38908 218.3
[M+K]+ 451.31842 211.1
[M+H-H2O]+ 395.35252 206.8
[M+HCOO]- 457.35346 226.2
[M+CH3COO]- 471.36911 230.0
[M+Na-2H]- 433.32993 209.7
[M]+ 412.35471 226.5
[M]- 412.35581 226.5
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