CID 21935875

Schembl5795917

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C12H14O5/c1-12(2,11(15)16)17-9-5-3-8(4-6-9)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

MXWFRSUWTVSMAL-UHFFFAOYSA-N

Compound name

2-[4-(carboxymethyl)phenoxy]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 238.08412 Da
Monoisotopic Mass: 1.4
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]+	239.091396	150.5
[M+Na]+	261.073338	156.8
[M-H]-	237.076844	151.5
[M+NH4]+	256.117943	166.5
[M+K]+	277.047278	155.5
[M+H-H2O]+	221.081380	145.1
[M+HCOO]-	283.082321	168.9
[M+CH3COO]-	297.097971	187.1
[M+Na-2H]-	259.058786	154.0
[M]+	238.08357142	152.2
[M]-	238.08466858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe