CID 83499

Tert-butyl peroctoate

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCCCCCC(=O)OOC(C)(C)C
InChI
InChI=1S/C12H24O3/c1-5-6-7-8-9-10-11(13)14-15-12(2,3)4/h5-10H2,1-4H3
InChIKey
BWSZXUOMATYHHI-UHFFFAOYSA-N
Compound name
tert-butyl octaneperoxoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

13177
Patents

216.17255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 154.4
[M+Na]+ 239.161768 159.8
[M-H]- 215.165274 154.1
[M+NH4]+ 234.206373 173.4
[M+K]+ 255.135708 159.8
[M+H-H2O]+ 199.169810 149.4
[M+HCOO]- 261.170751 174.7
[M+CH3COO]- 275.186401 190.1
[M+Na-2H]- 237.147216 157.9
[M]+ 216.17200142 160.4
[M]- 216.17309858 160.4
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