CID 69820

8-hydroxyoctanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
C(CCCC(=O)O)CCCO
InChI
InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)
InChIKey
KDMSVYIHKLZKET-UHFFFAOYSA-N
Compound name
8-hydroxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

5702
Patents

160.10994 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 137.4
[M+Na]+ 183.099158 142.9
[M-H]- 159.102664 134.5
[M+NH4]+ 178.143763 156.8
[M+K]+ 199.073098 141.6
[M+H-H2O]+ 143.107200 132.7
[M+HCOO]- 205.108141 157.4
[M+CH3COO]- 219.123791 173.8
[M+Na-2H]- 181.084606 141.0
[M]+ 160.10939142 138.6
[M]- 160.11048858 138.6
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