CID 18624176

115196-41-3

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-13(2,3)11(12(14)15)9-5-7-10(16-4)8-6-9/h5-8,11H,1-4H3,(H,14,15)

InChIKey

JXOUAWPLIRNMAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 222.1256 Da
Monoisotopic Mass: 3.1
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]+	223.13288	150.2
[M+Na]+	245.11482	156.6
[M-H]-	221.11832	152.6
[M+NH4]+	240.15942	168.1
[M+K]+	261.08876	155.4
[M+H-H2O]+	205.12286	144.9
[M+HCOO]-	267.12380	169.3
[M+CH3COO]-	281.13945	188.5
[M+Na-2H]-	243.10027	153.5
[M]+	222.12505	151.9
[M]-	222.12615	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe