CID 75704

9-oxononanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
C(CCCC=O)CCCC(=O)O
InChI
InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)
InChIKey
WLGDDELKYAWBBL-UHFFFAOYSA-N
Compound name
9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

419
Patents

172.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.6
[M+Na]+ 195.09916 145.5
[M-H]- 171.10266 138.0
[M+NH4]+ 190.14376 159.2
[M+K]+ 211.07310 144.2
[M+H-H2O]+ 155.10720 134.6
[M+HCOO]- 217.10814 161.0
[M+CH3COO]- 231.12379 178.5
[M+Na-2H]- 193.08461 143.3
[M]+ 172.10939 142.4
[M]- 172.11049 142.4
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