CID 108769

Ethyl 3,3-bis(tert-butylperoxy)butanoate

Structural Information

Molecular Formula
C14H28O6
SMILES
CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C
InChI
InChI=1S/C14H28O6/c1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7/h9-10H2,1-8H3
InChIKey
HARQWLDROVMFJE-UHFFFAOYSA-N
Compound name
ethyl 3,3-bis(tert-butylperoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4228
Patents

292.1886 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.195876 168.7
[M+Na]+ 315.177818 173.9
[M-H]- 291.181324 168.7
[M+NH4]+ 310.222423 184.7
[M+K]+ 331.151758 176.1
[M+H-H2O]+ 275.185860 164.3
[M+HCOO]- 337.186801 186.0
[M+CH3COO]- 351.202451 202.5
[M+Na-2H]- 313.163266 174.2
[M]+ 292.18805142 178.9
[M]- 292.18914858 178.9
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