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 165.0
[M+Na]+ 265.21380 169.1
[M-H]- 241.21730 164.4
[M+NH4]+ 260.25840 183.1
[M+K]+ 281.18774 168.2
[M+H-H2O]+ 225.22184 159.9
[M+HCOO]- 287.22278 183.2
[M+CH3COO]- 301.23843 198.0
[M+Na-2H]- 263.19925 165.7
[M]+ 242.22403 170.1
[M]- 242.22513 170.1
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.