CID 118940

Tert-butyl 2-hydroxyisobutyrate

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

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

InChI

InChI=1S/C8H16O3/c1-7(2,3)11-6(9)8(4,5)10/h10H,1-5H3

InChIKey

LYFHIDOIJPOKKR-UHFFFAOYSA-N

Compound name

tert-butyl 2-hydroxy-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 353
Patents: 160.10994 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]+	161.117216	134.9
[M+Na]+	183.099158	142.1
[M-H]-	159.102664	134.3
[M+NH4]+	178.143763	155.6
[M+K]+	199.073098	142.6
[M+H-H2O]+	143.107200	131.8
[M+HCOO]-	205.108141	153.5
[M+CH3COO]-	219.123791	175.8
[M+Na-2H]-	181.084606	141.0
[M]+	160.10939142	137.0
[M]-	160.11048858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe