CID 25129

10290-01-4

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)(C(=O)OCCC1=CC=CC=C1)O

InChI

InChI=1S/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3

InChIKey

KMIPJIHGWNMYRS-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-hydroxy-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.10994 Da
Monoisotopic Mass: 2.2
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]+	209.117216	147.0
[M+Na]+	231.099158	153.2
[M-H]-	207.102664	149.1
[M+NH4]+	226.143763	165.2
[M+K]+	247.073098	151.5
[M+H-H2O]+	191.107200	141.4
[M+HCOO]-	253.108141	167.4
[M+CH3COO]-	267.123791	183.4
[M+Na-2H]-	229.084606	152.6
[M]+	208.10939142	148.6
[M]-	208.11048858	148.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.