CID 97745

3-phenyl-1,3-propanediol diacetate

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CC(=O)OCCC(C1=CC=CC=C1)OC(=O)C

InChI

InChI=1S/C13H16O4/c1-10(14)16-9-8-13(17-11(2)15)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3

InChIKey

SBOBOTARPDBQPK-UHFFFAOYSA-N

Compound name

(3-acetyloxy-3-phenylpropyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 236.10486 Da
Monoisotopic Mass: 1.9
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]+	237.11214	153.1
[M+Na]+	259.09408	163.5
[M+NH4]+	254.13868	159.5
[M+K]+	275.06802	158.9
[M-H]-	235.09758	153.2
[M+Na-2H]-	257.07953	157.8
[M]+	236.10431	154.3
[M]-	236.10541	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe