CID 84152

14002-80-3

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

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

InChI

InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3

InChIKey

KJRFTNVYOAGTHK-UHFFFAOYSA-N

Compound name

methyl 3-hydroxy-2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1961
Patents: 132.07864 Da
Monoisotopic Mass: 0.3
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]+	133.08592	126.8
[M+Na]+	155.06786	134.3
[M-H]-	131.07136	126.2
[M+NH4]+	150.11246	148.4
[M+K]+	171.04180	134.8
[M+H-H2O]+	115.07590	123.3
[M+HCOO]-	177.07684	147.6
[M+CH3COO]-	191.09249	170.0
[M+Na-2H]-	153.05331	133.0
[M]+	132.07809	128.7
[M]-	132.07919	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe