CID 380474

11-methoxyundecanoic acid

Structural Information

Molecular Formula
C12H24O3
SMILES
COCCCCCCCCCCC(=O)O
InChI
InChI=1S/C12H24O3/c1-15-11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey
WIRNCMWAXLBKCD-UHFFFAOYSA-N
Compound name
11-methoxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

216.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.17983 155.0
[M+Na]+ 239.16177 159.3
[M-H]- 215.16527 152.8
[M+NH4]+ 234.20637 172.9
[M+K]+ 255.13571 157.9
[M+H-H2O]+ 199.16981 149.4
[M+HCOO]- 261.17075 175.2
[M+CH3COO]- 275.18640 188.5
[M+Na-2H]- 237.14722 157.1
[M]+ 216.17200 159.7
[M]- 216.17310 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe