CID 102465

Tert-amyl peroxy-2-ethylhexanoate

Structural Information

Molecular Formula
C13H26O3
SMILES
CCCCC(CC)C(=O)OOC(C)(C)CC
InChI
InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3
InChIKey
IFXDUNDBQDXPQZ-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 2-ethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10722
Patents

230.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.19548 158.6
[M+Na]+ 253.17742 163.3
[M-H]- 229.18092 158.2
[M+NH4]+ 248.22202 176.9
[M+K]+ 269.15136 163.5
[M+H-H2O]+ 213.18546 153.5
[M+HCOO]- 275.18640 177.6
[M+CH3COO]- 289.20205 194.6
[M+Na-2H]- 251.16287 160.3
[M]+ 230.18765 164.4
[M]- 230.18875 164.4
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