CID 107176

3,5,5-trimethylhexanoyl peroxide

Structural Information

Molecular Formula
C18H34O4
SMILES
CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3
InChIKey
KFGFVPMRLOQXNB-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexanoyl 3,5,5-trimethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18529
Patents

314.2457 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 179.0
[M+Na]+ 337.23492 184.5
[M+NH4]+ 332.27952 182.7
[M+K]+ 353.20886 182.6
[M-H]- 313.23842 174.4
[M+Na-2H]- 335.22037 177.7
[M]+ 314.24515 178.1
[M]- 314.24625 178.1
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