CID 3024706

1,1,5-trimethylheptyl isobutyrate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCC(C)CCCC(C)(C)OC(=O)C(C)C
InChI
InChI=1S/C14H28O2/c1-7-12(4)9-8-10-14(5,6)16-13(15)11(2)3/h11-12H,7-10H2,1-6H3
InChIKey
LPTXTWZRUPEIGT-UHFFFAOYSA-N
Compound name
2,6-dimethyloctan-2-yl 2-methylpropanoate
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 159.6
[M+Na]+ 251.198138 163.8
[M-H]- 227.201644 159.1
[M+NH4]+ 246.242743 178.1
[M+K]+ 267.172078 163.7
[M+H-H2O]+ 211.206180 154.7
[M+HCOO]- 273.207121 177.1
[M+CH3COO]- 287.222771 196.5
[M+Na-2H]- 249.183586 159.6
[M]+ 228.20837142 163.7
[M]- 228.20946858 163.7
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.