CID 3018520

Pentyl phenoxyacetate

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCCOC(=O)COC1=CC=CC=C1

InChI

InChI=1S/C13H18O3/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

InChIKey

ALEKBMQVKFWMOR-UHFFFAOYSA-N

Compound name

pentyl 2-phenoxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 222.1256 Da
Monoisotopic Mass: 3.6
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]+	223.132876	151.5
[M+Na]+	245.114818	157.2
[M-H]-	221.118324	154.4
[M+NH4]+	240.159423	169.6
[M+K]+	261.088758	155.7
[M+H-H2O]+	205.122860	144.7
[M+HCOO]-	267.123801	174.6
[M+CH3COO]-	281.139451	188.7
[M+Na-2H]-	243.100266	156.3
[M]+	222.12505142	155.8
[M]-	222.12614858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe