CID 5312861

(r)-3-hydroxyoctanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCCCC[C@H](CC(=O)O)O

InChI

InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

InChIKey

NDPLAKGOSZHTPH-SSDOTTSWSA-N

Compound name

(3R)-3-hydroxyoctanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 102
References: 6098
Patents: 160.10994 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	161.11722	136.7
[M+Na]+	183.09916	144.7
[M+NH4]+	178.14376	142.8
[M+K]+	199.07310	141.0
[M-H]-	159.10266	134.0
[M+Na-2H]-	181.08461	137.9
[M]+	160.10939	136.6
[M]-	160.11049	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe