CID 5312790

6,8-dihydroxy-octanoic acid

Structural Information

Molecular Formula
C8H16O4
SMILES
C(CCC(=O)O)CC(CCO)O
InChI
InChI=1S/C8H16O4/c9-6-5-7(10)3-1-2-4-8(11)12/h7,9-10H,1-6H2,(H,11,12)
InChIKey
LJWTVHKBGBUURN-UHFFFAOYSA-N
Compound name
6,8-dihydroxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

176.10486 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.112136 141.1
[M+Na]+ 199.094078 145.9
[M-H]- 175.097584 136.8
[M+NH4]+ 194.138683 159.0
[M+K]+ 215.068018 144.6
[M+H-H2O]+ 159.102120 136.4
[M+HCOO]- 221.103061 158.8
[M+CH3COO]- 235.118711 174.2
[M+Na-2H]- 197.079526 142.9
[M]+ 176.10431142 141.1
[M]- 176.10540858 141.1
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