CID 11959034

57438-45-6

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-9(2)10-5-7-11(8-6-10)13(3,4)12(14)15/h5-9H,1-4H3,(H,14,15)

InChIKey

VYNVSKVXVAZPSN-UHFFFAOYSA-N

Compound name

2-methyl-2-(4-propan-2-ylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 206.13068 Da
Monoisotopic Mass: 3.4
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]+	207.137956	146.6
[M+Na]+	229.119898	153.1
[M-H]-	205.123404	149.0
[M+NH4]+	224.164503	165.2
[M+K]+	245.093838	151.2
[M+H-H2O]+	189.127940	141.6
[M+HCOO]-	251.128881	165.5
[M+CH3COO]-	265.144531	187.1
[M+Na-2H]-	227.105346	149.9
[M]+	206.13013142	147.0
[M]-	206.13122858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe