CID 112644

1,3-nonanediol, 1-propanoate

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCCCCC(CCOC(=O)CC)O
InChI
InChI=1S/C12H24O3/c1-3-5-6-7-8-11(13)9-10-15-12(14)4-2/h11,13H,3-10H2,1-2H3
InChIKey
KTXBXWFBDQAWLR-UHFFFAOYSA-N
Compound name
3-hydroxynonyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 153.9
[M+Na]+ 239.16177 161.7
[M+NH4]+ 234.20637 159.7
[M+K]+ 255.13571 156.7
[M-H]- 215.16527 151.5
[M+Na-2H]- 237.14722 154.6
[M]+ 216.17200 153.9
[M]- 216.17310 153.9
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.