CID 22833391

2-ethyl-2,5-dimethylhexaneperoxoic acid 2-phenylpropan-2-yl ester

Structural Information

Molecular Formula
C19H30O3
SMILES
CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C19H30O3/c1-7-19(6,14-13-15(2)3)17(20)21-22-18(4,5)16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
InChIKey
UTFZIZRBHWOWMD-UHFFFAOYSA-N
Compound name
2-phenylpropan-2-yl 2-ethyl-2,5-dimethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.21948 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.226756 177.0
[M+Na]+ 329.208698 180.8
[M-H]- 305.212204 179.6
[M+NH4]+ 324.253303 192.0
[M+K]+ 345.182638 179.5
[M+H-H2O]+ 289.216740 170.7
[M+HCOO]- 351.217681 194.1
[M+CH3COO]- 365.233331 208.3
[M+Na-2H]- 327.194146 179.4
[M]+ 306.21893142 182.0
[M]- 306.22002858 182.0
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

No patent data available for this compound.