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
2
Annotation Hits

0
References

1517
Patents

230.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.19548 156.8
[M+Na]+ 253.17742 162.2
[M-H]- 229.18092 156.9
[M+NH4]+ 248.22202 175.5
[M+K]+ 269.15136 162.9
[M+H-H2O]+ 213.18546 152.6
[M+HCOO]- 275.18640 174.3
[M+CH3COO]- 289.20205 193.7
[M+Na-2H]- 251.16287 159.7
[M]+ 230.18765 162.0
[M]- 230.18875 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