CID 109236

1,3-nonanediol, 1-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 160.6
[M+Na]+ 253.17742 164.2
[M-H]- 229.18092 158.4
[M+NH4]+ 248.22202 178.0
[M+K]+ 269.15136 163.4
[M+H-H2O]+ 213.18546 155.0
[M+HCOO]- 275.18640 178.6
[M+CH3COO]- 289.20205 192.5
[M+Na-2H]- 251.16287 159.6
[M]+ 230.18765 164.3
[M]- 230.18875 164.3
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.