CID 250618

Diisobutyl sebacate

Structural Information

Molecular Formula
C18H34O4
SMILES
CC(C)COC(=O)CCCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C18H34O4/c1-15(2)13-21-17(19)11-9-7-5-6-8-10-12-18(20)22-14-16(3)4/h15-16H,5-14H2,1-4H3
InChIKey
HMOFGLGHQFZQDS-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

358
Patents

314.2457 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 181.1
[M+Na]+ 337.23492 187.1
[M+NH4]+ 332.27952 185.1
[M+K]+ 353.20886 182.6
[M-H]- 313.23842 177.8
[M+Na-2H]- 335.22037 179.7
[M]+ 314.24515 180.5
[M]- 314.24625 180.5
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