CID 449

150-97-0

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

CC(CCO)(CC(=O)O)O

InChI

InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)

InChIKey

KJTLQQUUPVSXIM-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 5821
References: 25594
Patents: 148.07356 Da
Monoisotopic Mass: -1.0
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]+	149.080836	131.3
[M+Na]+	171.062778	137.6
[M-H]-	147.066284	127.5
[M+NH4]+	166.107383	150.5
[M+K]+	187.036718	136.7
[M+H-H2O]+	131.070820	127.7
[M+HCOO]-	193.071761	149.1
[M+CH3COO]-	207.087411	167.6
[M+Na-2H]-	169.048226	136.3
[M]+	148.07301142	130.8
[M]-	148.07410858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe