CID 7986

Dibutyl sebacate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
InChIKey
PYGXAGIECVVIOZ-UHFFFAOYSA-N
Compound name
dibutyl decanedioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

74
References

72059
Patents

314.2457 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 181.5
[M+Na]+ 337.23492 188.2
[M+NH4]+ 332.27952 185.8
[M+K]+ 353.20886 182.0
[M-H]- 313.23842 178.6
[M+Na-2H]- 335.22037 180.8
[M]+ 314.24515 181.2
[M]- 314.24625 181.2
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