CID 206241

3-hydroxybutyl octanoate

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCCCCCC(=O)OCCC(C)O
InChI
InChI=1S/C12H24O3/c1-3-4-5-6-7-8-12(14)15-10-9-11(2)13/h11,13H,3-10H2,1-2H3
InChIKey
WLHXECFTKMDOJD-UHFFFAOYSA-N
Compound name
3-hydroxybutyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

216.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.17983 155.7
[M+Na]+ 239.16177 159.9
[M-H]- 215.16527 153.7
[M+NH4]+ 234.20637 173.7
[M+K]+ 255.13571 159.0
[M+H-H2O]+ 199.16981 150.2
[M+HCOO]- 261.17075 175.0
[M+CH3COO]- 275.18640 188.6
[M+Na-2H]- 237.14722 156.5
[M]+ 216.17200 159.7
[M]- 216.17310 159.7
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

patents stripe