CID 10704562

Db-255866

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCCOC(=O)[C@@H](C)CCC
InChI
InChI=1S/C14H28O2/c1-4-6-7-8-9-10-12-16-14(15)13(3)11-5-2/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKey
BPECYXCTWJIGSK-ZDUSSCGKSA-N
Compound name
octyl (2S)-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 161.4
[M+Na]+ 251.198138 165.3
[M-H]- 227.201644 160.5
[M+NH4]+ 246.242743 179.7
[M+K]+ 267.172078 164.2
[M+H-H2O]+ 211.206180 155.6
[M+HCOO]- 273.207121 181.3
[M+CH3COO]- 287.222771 195.4
[M+Na-2H]- 249.183586 161.7
[M]+ 228.20837142 166.6
[M]- 228.20946858 166.6
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

No patent data available for this compound.