CID 73557412

Dtxsid90965533

Structural Information

Molecular Formula
C18H36O3
SMILES
CCCCCC(C)(CC)C(=O)OOC(C)(C)CC(C)(C)C
InChI
InChI=1S/C18H36O3/c1-9-11-12-13-18(8,10-2)15(19)20-21-17(6,7)14-16(3,4)5/h9-14H2,1-8H3
InChIKey
NWGNVAMBNXCDMP-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentan-2-yl 2-ethyl-2-methylheptaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.26645 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.273726 178.6
[M+Na]+ 323.255668 182.5
[M-H]- 299.259174 178.0
[M+NH4]+ 318.300273 194.5
[M+K]+ 339.229608 182.0
[M+H-H2O]+ 283.263710 174.0
[M+HCOO]- 345.264651 193.9
[M+CH3COO]- 359.280301 209.1
[M+Na-2H]- 321.241116 181.3
[M]+ 300.26590142 186.0
[M]- 300.26699858 186.0
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.