CID 12979

Dioctanoyl peroxide

Structural Information

Molecular Formula
C16H30O4
SMILES
CCCCCCCC(=O)OOC(=O)CCCCCCC
InChI
InChI=1S/C16H30O4/c1-3-5-7-9-11-13-15(17)19-20-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKey
SRSFOMHQIATOFV-UHFFFAOYSA-N
Compound name
octanoyl octaneperoxoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

25296
Patents

286.21442 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 174.9
[M+Na]+ 309.20364 178.3
[M-H]- 285.20714 173.6
[M+NH4]+ 304.24824 190.8
[M+K]+ 325.17758 177.1
[M+H-H2O]+ 269.21168 168.3
[M+HCOO]- 331.21262 194.9
[M+CH3COO]- 345.22827 202.9
[M+Na-2H]- 307.18909 174.2
[M]+ 286.21387 182.9
[M]- 286.21497 182.9
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