CID 34663

5-hydroxyoctanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CCCC(CCCC(=O)O)O
InChI
InChI=1S/C8H16O3/c1-2-4-7(9)5-3-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey
LAWNVEFFZXVKAN-UHFFFAOYSA-N
Compound name
5-hydroxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

160.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 137.8
[M+Na]+ 183.09916 143.1
[M-H]- 159.10266 135.0
[M+NH4]+ 178.14376 157.2
[M+K]+ 199.07310 142.2
[M+H-H2O]+ 143.10720 133.2
[M+HCOO]- 205.10814 156.8
[M+CH3COO]- 219.12379 174.6
[M+Na-2H]- 181.08461 140.1
[M]+ 160.10939 138.3
[M]- 160.11049 138.3
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