CID 43126887

2-(tert-butoxy)-2-phenylacetic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)(C)OC(C1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C12H16O3/c1-12(2,3)15-10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)

InChIKey

YPCKHPPKPKEHMI-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxy]-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 208.10994 Da
Monoisotopic Mass: 2.4
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]+	209.117216	146.6
[M+Na]+	231.099158	152.5
[M-H]-	207.102664	148.7
[M+NH4]+	226.143763	164.7
[M+K]+	247.073098	151.4
[M+H-H2O]+	191.107200	141.2
[M+HCOO]-	253.108141	166.0
[M+CH3COO]-	267.123791	184.3
[M+Na-2H]-	229.084606	151.0
[M]+	208.10939142	147.5
[M]-	208.11048858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe