CID 109236

3-hydroxynonyl isobutyrate

Structural Information

Molecular Formula
C13H26O3
SMILES
CCCCCCC(CCOC(=O)C(C)C)O
InChI
InChI=1S/C13H26O3/c1-4-5-6-7-8-12(14)9-10-16-13(15)11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKey
BKLLEFBQDROZNE-UHFFFAOYSA-N
Compound name
3-hydroxynonyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.19548 158.4
[M+Na]+ 253.17742 165.6
[M+NH4]+ 248.22202 163.9
[M+K]+ 269.15136 161.2
[M-H]- 229.18092 155.7
[M+Na-2H]- 251.16287 158.5
[M]+ 230.18765 158.2
[M]- 230.18875 158.2
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.