CID 118343

4-tert-butylphenylacetic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

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

InChIKey

RUAYXHSDAMWEDR-UHFFFAOYSA-N

Compound name

2-(4-tert-butylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 422
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]+	193.122316	142.7
[M+Na]+	215.104258	150.0
[M-H]-	191.107764	145.3
[M+NH4]+	210.148863	162.0
[M+K]+	231.078198	147.9
[M+H-H2O]+	175.112300	137.8
[M+HCOO]-	237.113241	163.0
[M+CH3COO]-	251.128891	182.5
[M+Na-2H]-	213.089706	147.8
[M]+	192.11449142	143.3
[M]-	192.11558858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe