CID 119711

Benzeneacetic acid, 2-(1,1-dimethylethyl)-

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)(C)C1=CC=CC=C1CC(=O)O

InChI

InChI=1S/C12H16O2/c1-12(2,3)10-7-5-4-6-9(10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

InChIKey

POMSYACWYMCETR-UHFFFAOYSA-N

Compound name

2-(2-tert-butylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 192.11504 Da
Monoisotopic Mass: 3.2
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]+	193.12232	143.7
[M+Na]+	215.10426	155.4
[M+NH4]+	210.14886	151.4
[M+K]+	231.07820	150.1
[M-H]-	191.10776	144.5
[M+Na-2H]-	213.08971	149.5
[M]+	192.11449	145.6
[M]-	192.11559	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe