CID 5312940

3-oxononanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
KWMWMKVIKIREFA-UHFFFAOYSA-N
Compound name
3-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

172.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 139.9
[M+Na]+ 195.099158 145.6
[M-H]- 171.102664 138.4
[M+NH4]+ 190.143763 159.5
[M+K]+ 211.073098 144.8
[M+H-H2O]+ 155.107200 135.1
[M+HCOO]- 217.108141 160.4
[M+CH3COO]- 231.123791 179.4
[M+Na-2H]- 193.084606 142.4
[M]+ 172.10939142 142.1
[M]- 172.11048858 142.1
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