CID 90136

2-phenoxyethyl butyrate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCC(=O)OCCOC1=CC=CC=C1

InChI

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

InChIKey

OOZDRLVUFHSKIQ-UHFFFAOYSA-N

Compound name

2-phenoxyethyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 67
Patents: 208.10994 Da
Monoisotopic Mass: 2.6
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	146.8
[M+Na]+	231.099158	152.9
[M-H]-	207.102664	149.9
[M+NH4]+	226.143763	165.5
[M+K]+	247.073098	151.7
[M+H-H2O]+	191.107200	140.2
[M+HCOO]-	253.108141	170.3
[M+CH3COO]-	267.123791	185.7
[M+Na-2H]-	229.084606	152.1
[M]+	208.10939142	150.7
[M]-	208.11048858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe