CID 24096

Diisopropyl sebacate

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3
InChIKey
XFKBBSZEQRFVSL-UHFFFAOYSA-N
Compound name
dipropan-2-yl decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

25004
Patents

286.21442 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 172.5
[M+Na]+ 309.20364 178.9
[M+NH4]+ 304.24824 176.9
[M+K]+ 325.17758 174.9
[M-H]- 285.20714 169.3
[M+Na-2H]- 307.18909 171.6
[M]+ 286.21387 172.0
[M]- 286.21497 172.0
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