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
4
Annotation Hits

4
References

566
Patents

148.07356 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 130.7
[M+Na]+ 171.06278 137.7
[M+NH4]+ 166.10738 135.9
[M+K]+ 187.03672 136.7
[M-H]- 147.06628 126.3
[M+Na-2H]- 169.04823 131.2
[M]+ 148.07301 129.9
[M]- 148.07411 129.9
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