CID 8

2,3-dihydroxy-3-methylpentanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

CCC(C)(C(C(=O)O)O)O

InChI

InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)

InChIKey

PDGXJDXVGMHUIR-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 581
Patents: 148.07356 Da
Monoisotopic Mass: -0.4
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]+	149.08084	131.0
[M+Na]+	171.06278	137.1
[M-H]-	147.06628	127.4
[M+NH4]+	166.10738	150.2
[M+K]+	187.03672	136.8
[M+H-H2O]+	131.07082	127.5
[M+HCOO]-	193.07176	147.9
[M+CH3COO]-	207.08741	168.5
[M+Na-2H]-	169.04823	134.8
[M]+	148.07301	129.8
[M]-	148.07411	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe