CID 22833325

2-ethyl-2,5-dimethylhexaneperoxoic acid tert-butyl ester

Structural Information

Molecular Formula
C14H28O3
SMILES
CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C
InChI
InChI=1S/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3
InChIKey
UJPBHKAGZFOZKS-UHFFFAOYSA-N
Compound name
tert-butyl 2-ethyl-2,5-dimethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.20384 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.211116 161.3
[M+Na]+ 267.193058 166.2
[M-H]- 243.196564 161.2
[M+NH4]+ 262.237663 179.4
[M+K]+ 283.166998 166.7
[M+H-H2O]+ 227.201100 157.0
[M+HCOO]- 289.202041 178.5
[M+CH3COO]- 303.217691 197.4
[M+Na-2H]- 265.178506 163.7
[M]+ 244.20329142 167.1
[M]- 244.20438858 167.1
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.