CID 16205254

1-isobutyl-3,5-dimethylhexyl acetate

Structural Information

Molecular Formula
C14H28O2
SMILES
CC(C)CC(C)CC(CC(C)C)OC(=O)C
InChI
InChI=1S/C14H28O2/c1-10(2)7-12(5)9-14(8-11(3)4)16-13(6)15/h10-12,14H,7-9H2,1-6H3
InChIKey
HPFLRIHGHUFYEG-UHFFFAOYSA-N
Compound name
2,6,8-trimethylnonan-4-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 160.9
[M+Na]+ 251.198138 164.3
[M-H]- 227.201644 160.3
[M+NH4]+ 246.242743 179.1
[M+K]+ 267.172078 164.6
[M+H-H2O]+ 211.206180 155.6
[M+HCOO]- 273.207121 177.9
[M+CH3COO]- 287.222771 198.0
[M+Na-2H]- 249.183586 157.6
[M]+ 228.20837142 164.2
[M]- 228.20946858 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.