CID 61005

2-phenoxyethyl isobutyrate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)C(=O)OCCOC1=CC=CC=C1

InChI

InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

MJTPMXWJHPOWGH-UHFFFAOYSA-N

Compound name

2-phenoxyethyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 11039
Patents: 208.10994 Da
Monoisotopic Mass: 2.8
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]+	209.11722	146.7
[M+Na]+	231.09916	158.1
[M+NH4]+	226.14376	154.3
[M+K]+	247.07310	152.4
[M-H]-	207.10266	147.9
[M+Na-2H]-	229.08461	152.5
[M]+	208.10939	148.5
[M]-	208.11049	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe