CID 3020381

1,3-dimethylbutyl 2-ethylhexanoate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCC(CC)C(=O)OC(C)CC(C)C
InChI
InChI=1S/C14H28O2/c1-6-8-9-13(7-2)14(15)16-12(5)10-11(3)4/h11-13H,6-10H2,1-5H3
InChIKey
YUSDQWVZOMAKLP-UHFFFAOYSA-N
Compound name
4-methylpentan-2-yl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 161.4
[M+Na]+ 251.198138 164.9
[M-H]- 227.201644 160.7
[M+NH4]+ 246.242743 179.6
[M+K]+ 267.172078 164.8
[M+H-H2O]+ 211.206180 155.9
[M+HCOO]- 273.207121 179.4
[M+CH3COO]- 287.222771 197.1
[M+Na-2H]- 249.183586 159.2
[M]+ 228.20837142 165.3
[M]- 228.20946858 165.3
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.