CID 22433

4-oxononanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.9
[M+Na]+ 195.09916 148.3
[M+NH4]+ 190.14376 145.9
[M+K]+ 211.07310 144.0
[M-H]- 171.10266 137.4
[M+Na-2H]- 193.08461 141.3
[M]+ 172.10939 139.9
[M]- 172.11049 139.9
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

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