CID 105436

Ethyl 3,3-bis(tert-amylperoxy)butyrate

Structural Information

Molecular Formula
C16H32O6
SMILES
CCC(C)(C)OOC(C)(CC(=O)OCC)OOC(C)(C)CC
InChI
InChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2/h9-12H2,1-8H3
InChIKey
NICWAKGKDIAMOD-UHFFFAOYSA-N
Compound name
ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2676
Patents

320.21988 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.22716 177.6
[M+Na]+ 343.20910 181.8
[M-H]- 319.21260 177.1
[M+NH4]+ 338.25370 184.3
[M+K]+ 359.18304 183.6
[M+H-H2O]+ 303.21714 172.8
[M+HCOO]- 365.21808 195.9
[M+CH3COO]- 379.23373 209.7
[M+Na-2H]- 341.19455 182.2
[M]+ 320.21933 188.7
[M]- 320.22043 188.7
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