CID 3018334

Methyl 2-phenoxyisobutyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

InChI=1S/C11H14O3/c1-11(2,10(12)13-3)14-9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

UAQIYYDCUSJYRL-UHFFFAOYSA-N

Compound name

methyl 2-methyl-2-phenoxypropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 52
Patents: 194.0943 Da
Monoisotopic Mass: 2.4
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]+	195.101576	141.6
[M+Na]+	217.083518	148.6
[M-H]-	193.087024	145.3
[M+NH4]+	212.128123	161.1
[M+K]+	233.057458	148.2
[M+H-H2O]+	177.091560	136.0
[M+HCOO]-	239.092501	163.9
[M+CH3COO]-	253.108151	183.0
[M+Na-2H]-	215.068966	148.3
[M]+	194.09375142	144.7
[M]-	194.09484858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe