CID 111443

3-(acetoxymethyl)nonanoic acid

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCCCC(CC(=O)O)COC(=O)C
InChI
InChI=1S/C12H22O4/c1-3-4-5-6-7-11(8-12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)
InChIKey
GDROPORAYQUYKG-UHFFFAOYSA-N
Compound name
3-(acetyloxymethyl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 156.9
[M+Na]+ 253.141028 161.1
[M-H]- 229.144534 154.9
[M+NH4]+ 248.185633 174.1
[M+K]+ 269.114968 160.5
[M+H-H2O]+ 213.149070 151.4
[M+HCOO]- 275.150011 175.6
[M+CH3COO]- 289.165661 190.6
[M+Na-2H]- 251.126476 156.6
[M]+ 230.15126142 160.9
[M]- 230.15235858 160.9
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.