CID 3018349

Isopropyl 2-phenoxyisobutyrate

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-10(2)15-12(14)13(3,4)16-11-8-6-5-7-9-11/h5-10H,1-4H3

InChIKey

CRHGSXZRDVJBLL-UHFFFAOYSA-N

Compound name

propan-2-yl 2-methyl-2-phenoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 222.1256 Da
Monoisotopic Mass: 3.2
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]+	223.132876	150.6
[M+Na]+	245.114818	156.6
[M-H]-	221.118324	154.0
[M+NH4]+	240.159423	168.9
[M+K]+	261.088758	156.1
[M+H-H2O]+	205.122860	144.8
[M+HCOO]-	267.123801	171.3
[M+CH3COO]-	281.139451	189.9
[M+Na-2H]-	243.100266	155.1
[M]+	222.12505142	153.9
[M]-	222.12614858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe