CID 21156097

73019-16-6

Structural Information

Molecular Formula
C15H30O2
SMILES
CCCCCC(=O)OCCC(C)CC(C)(C)C
InChI
InChI=1S/C15H30O2/c1-6-7-8-9-14(16)17-11-10-13(2)12-15(3,4)5/h13H,6-12H2,1-5H3
InChIKey
WZMVJDFJGFHBEJ-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 163.5
[M+Na]+ 265.21380 171.5
[M+NH4]+ 260.25840 169.6
[M+K]+ 281.18774 166.2
[M-H]- 241.21730 161.5
[M+Na-2H]- 263.19925 164.5
[M]+ 242.22403 163.9
[M]- 242.22513 163.9
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.