CID 95697

3-phenoxypropylene di(acetate)

Structural Information

Molecular Formula

C₁₃H₁₆O₅

SMILES

CC(=O)OCC(COC1=CC=CC=C1)OC(=O)C

InChI

InChI=1S/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3

InChIKey

MFUHTALWGBAVOL-UHFFFAOYSA-N

Compound name

(2-acetyloxy-3-phenoxypropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 252.09978 Da
Monoisotopic Mass: 2.0
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]+	253.10706	155.9
[M+Na]+	275.08900	165.7
[M+NH4]+	270.13360	161.6
[M+K]+	291.06294	161.7
[M-H]-	251.09250	155.4
[M+Na-2H]-	273.07445	160.0
[M]+	252.09923	156.8
[M]-	252.10033	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe