CID 12465291

Compound np-019370

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

CCCCCC(C(C(=O)O)O)O

InChI

InChI=1S/C8H16O4/c1-2-3-4-5-6(9)7(10)8(11)12/h6-7,9-10H,2-5H2,1H3,(H,11,12)

InChIKey

HSOWPFQKRRJHNS-UHFFFAOYSA-N

Compound name

2,3-dihydroxyoctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 176.10486 Da
Monoisotopic Mass: 0.9
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]+	177.112136	141.4
[M+Na]+	199.094078	146.0
[M-H]-	175.097584	137.1
[M+NH4]+	194.138683	159.2
[M+K]+	215.068018	145.2
[M+H-H2O]+	159.102120	136.8
[M+HCOO]-	221.103061	158.1
[M+CH3COO]-	235.118711	175.2
[M+Na-2H]-	197.079526	141.9
[M]+	176.10431142	140.7
[M]-	176.10540858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe