CID 3024707

1,1,5-trimethylheptyl butyrate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCC(=O)OC(C)(C)CCCC(C)CC
InChI
InChI=1S/C14H28O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h12H,6-11H2,1-5H3
InChIKey
XXNUYFMLMIVIND-UHFFFAOYSA-N
Compound name
2,6-dimethyloctan-2-yl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 160.2
[M+Na]+ 251.198138 164.6
[M-H]- 227.201644 159.6
[M+NH4]+ 246.242743 178.7
[M+K]+ 267.172078 163.9
[M+H-H2O]+ 211.206180 155.2
[M+HCOO]- 273.207121 178.6
[M+CH3COO]- 287.222771 195.7
[M+Na-2H]- 249.183586 161.3
[M]+ 228.20837142 165.0
[M]- 228.20946858 165.0
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.