CID 5282980

5-oxononanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

172.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.9
[M+Na]+ 195.09916 145.6
[M-H]- 171.10266 138.4
[M+NH4]+ 190.14376 159.5
[M+K]+ 211.07310 144.8
[M+H-H2O]+ 155.10720 135.1
[M+HCOO]- 217.10814 160.4
[M+CH3COO]- 231.12379 179.4
[M+Na-2H]- 193.08461 142.4
[M]+ 172.10939 142.1
[M]- 172.11049 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