CID 11671

2-hydroxyisobutyric acid

Structural Information

Molecular Formula

C₄H₈O₃

SMILES

CC(C)(C(=O)O)O

InChI

InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

InChIKey

BWLBGMIXKSTLSX-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 115
References: 34391
Patents: 104.04734 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]+	105.054616	118.3
[M+Na]+	127.036558	126.0
[M-H]-	103.040064	116.5
[M+NH4]+	122.081163	140.1
[M+K]+	143.010498	126.1
[M+H-H2O]+	87.044600	115.2
[M+HCOO]-	149.045541	138.1
[M+CH3COO]-	163.061191	161.9
[M+Na-2H]-	125.022006	124.9
[M]+	104.04679142	117.5
[M]-	104.04788858	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe