CID 3024201

2,7-dimethyloctyl butyrate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCC(=O)OCC(C)CCCCC(C)C
InChI
InChI=1S/C14H28O2/c1-5-8-14(15)16-11-13(4)10-7-6-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKey
IACQBEPHJZDBPN-UHFFFAOYSA-N
Compound name
2,7-dimethyloctyl butanoate
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 161.6
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.