CID 114465

Tert-butyl 3,5,5-trimethylhexaneperoxoate

Structural Information

Molecular Formula
C13H26O3
SMILES
CC(CC(=O)OOC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
InChIKey
VSJBBIJIXZVVLQ-UHFFFAOYSA-N
Compound name
tert-butyl 3,5,5-trimethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2091
Patents

230.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.195476 156.8
[M+Na]+ 253.177418 162.2
[M-H]- 229.180924 156.9
[M+NH4]+ 248.222023 175.5
[M+K]+ 269.151358 162.9
[M+H-H2O]+ 213.185460 152.6
[M+HCOO]- 275.186401 174.3
[M+CH3COO]- 289.202051 193.7
[M+Na-2H]- 251.162866 159.7
[M]+ 230.18765142 162.0
[M]- 230.18874858 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe