CID 22640868

Ns00123927

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-12(2,11(13)14)8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,14)

InChIKey

NYDAEBWSGUNHIF-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 208.10994 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]+	209.117216	145.8
[M+Na]+	231.099158	152.9
[M-H]-	207.102664	148.3
[M+NH4]+	226.143763	164.3
[M+K]+	247.073098	151.3
[M+H-H2O]+	191.107200	140.6
[M+HCOO]-	253.108141	166.3
[M+CH3COO]-	267.123791	185.3
[M+Na-2H]-	229.084606	150.9
[M]+	208.10939142	147.9
[M]-	208.11048858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe