CID 70343

943-45-3

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)

InChIKey

ILPUOPPYSQEBNJ-UHFFFAOYSA-N

Compound name

2-methyl-2-phenoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 15
References: 10588
Patents: 180.07864 Da
Monoisotopic Mass: 1.9
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]+	181.085916	137.3
[M+Na]+	203.067858	144.3
[M-H]-	179.071364	139.7
[M+NH4]+	198.112463	156.6
[M+K]+	219.041798	143.1
[M+H-H2O]+	163.075900	132.2
[M+HCOO]-	225.076841	158.4
[M+CH3COO]-	239.092491	178.0
[M+Na-2H]-	201.053306	144.1
[M]+	180.07809142	138.3
[M]-	180.07918858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe