CID 90761

Einecs 244-894-2

Structural Information

Molecular Formula
C16H32O3
SMILES
CCCCC(CC)C(=O)OOC(C)(C)CC(C)(C)C
InChI
InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3
InChIKey
RFLMOBVJXKBPQW-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentan-2-yl 2-ethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

161
Patents

272.23514 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.242416 170.7
[M+Na]+ 295.224358 174.8
[M-H]- 271.227864 170.2
[M+NH4]+ 290.268963 187.7
[M+K]+ 311.198298 174.7
[M+H-H2O]+ 255.232400 166.0
[M+HCOO]- 317.233341 187.3
[M+CH3COO]- 331.248991 203.4
[M+Na-2H]- 293.209806 172.1
[M]+ 272.23459142 177.2
[M]- 272.23568858 177.2
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