CID 21880

2,2-dimethyl-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(C)(CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C11H14O2/c1-11(2,10(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)

InChIKey

BQHWATVEWGHHHF-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 790
Patents: 178.09938 Da
Monoisotopic Mass: 2.6
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]+	179.10666	139.5
[M+Na]+	201.08860	151.0
[M+NH4]+	196.13320	147.4
[M+K]+	217.06254	145.8
[M-H]-	177.09210	140.3
[M+Na-2H]-	199.07405	145.7
[M]+	178.09883	141.3
[M]-	178.09993	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe