CID 5312893

3-oxotridecanoic acid

Structural Information

Molecular Formula
C13H24O3
SMILES
CCCCCCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)
InChIKey
ZOPNZCDKYMGXKU-UHFFFAOYSA-N
Compound name
3-oxotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

228.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 158.4
[M+Na]+ 251.16177 162.4
[M-H]- 227.16527 156.1
[M+NH4]+ 246.20637 175.7
[M+K]+ 267.13571 160.5
[M+H-H2O]+ 211.16981 152.8
[M+HCOO]- 273.17075 177.5
[M+CH3COO]- 287.18640 191.4
[M+Na-2H]- 249.14722 158.7
[M]+ 228.17200 162.1
[M]- 228.17310 162.1
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