CID 111444

3-methyl-4-acetoxynonanoic acid

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCCC(C(C)CC(=O)O)OC(=O)C
InChI
InChI=1S/C12H22O4/c1-4-5-6-7-11(16-10(3)13)9(2)8-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKey
VIBLYVCTGOEYFA-UHFFFAOYSA-N
Compound name
4-acetyloxy-3-methylnonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 156.8
[M+Na]+ 253.14103 160.8
[M-H]- 229.14453 154.9
[M+NH4]+ 248.18563 173.9
[M+K]+ 269.11497 160.8
[M+H-H2O]+ 213.14907 151.4
[M+HCOO]- 275.15001 174.6
[M+CH3COO]- 289.16566 191.5
[M+Na-2H]- 251.12648 155.2
[M]+ 230.15126 160.2
[M]- 230.15236 160.2
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.