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
1
Annotation Hits

0
References

72
Patents

272.23514 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.24242 170.7
[M+Na]+ 295.22436 174.8
[M-H]- 271.22786 170.2
[M+NH4]+ 290.26896 187.7
[M+K]+ 311.19830 174.7
[M+H-H2O]+ 255.23240 166.0
[M+HCOO]- 317.23334 187.3
[M+CH3COO]- 331.24899 203.4
[M+Na-2H]- 293.20981 172.1
[M]+ 272.23459 177.2
[M]- 272.23569 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