CID 90122

Pentanoic acid, 2-phenoxyethyl ester

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCC(=O)OCCOC1=CC=CC=C1

InChI

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

InChIKey

VTDVFBXXQCGSIB-UHFFFAOYSA-N

Compound name

2-phenoxyethyl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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]+	223.13288	151.3
[M+Na]+	245.11482	162.8
[M+NH4]+	240.15942	158.8
[M+K]+	261.08876	156.0
[M-H]-	221.11832	152.6
[M+Na-2H]-	243.10027	157.2
[M]+	222.12505	153.2
[M]-	222.12615	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe