CID 110996

2-ethylbutyl 2-ethylhexanoate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCC(CC)C(=O)OCC(CC)CC
InChI
InChI=1S/C14H28O2/c1-5-9-10-13(8-4)14(15)16-11-12(6-2)7-3/h12-13H,5-11H2,1-4H3
InChIKey
ZBFXGRJSIVCJDQ-UHFFFAOYSA-N
Compound name
2-ethylbutyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

228.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 161.6
[M+Na]+ 251.198138 165.2
[M-H]- 227.201644 160.7
[M+NH4]+ 246.242743 179.8
[M+K]+ 267.172078 164.7
[M+H-H2O]+ 211.206180 155.9
[M+HCOO]- 273.207121 180.5
[M+CH3COO]- 287.222771 196.2
[M+Na-2H]- 249.183586 160.6
[M]+ 228.20837142 166.1
[M]- 228.20946858 166.1
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

patents stripe