CID 12716550

71730-59-1

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

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

InChI

InChI=1S/C13H18O4/c1-13(2,12(14)15)8-9-5-6-10(16-3)11(7-9)17-4/h5-7H,8H2,1-4H3,(H,14,15)

InChIKey

SGNBSSVEANEODA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 238.12051 Da
Monoisotopic Mass: 2.1
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]+	239.12779	152.6
[M+Na]+	261.10973	160.0
[M-H]-	237.11323	155.2
[M+NH4]+	256.15433	170.1
[M+K]+	277.08367	158.9
[M+H-H2O]+	221.11777	147.2
[M+HCOO]-	283.11871	172.9
[M+CH3COO]-	297.13436	191.6
[M+Na-2H]-	259.09518	156.6
[M]+	238.11996	157.0
[M]-	238.12106	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe