CID 79487

Isobutyl phenoxyacetate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)COC(=O)COC1=CC=CC=C1

InChI

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

InChIKey

YTQQLZPYNUPPNM-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-phenoxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 208.10994 Da
Monoisotopic Mass: 2.7
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]+	209.117216	147.0
[M+Na]+	231.099158	152.9
[M-H]-	207.102664	150.2
[M+NH4]+	226.143763	165.7
[M+K]+	247.073098	152.2
[M+H-H2O]+	191.107200	140.6
[M+HCOO]-	253.108141	169.5
[M+CH3COO]-	267.123791	186.6
[M+Na-2H]-	229.084606	151.1
[M]+	208.10939142	150.3
[M]-	208.11048858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe