CID 569561

Phenacylidene diacetate

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

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

InChI

InChI=1S/C12H12O5/c1-8(13)16-12(17-9(2)14)11(15)10-6-4-3-5-7-10/h3-7,12H,1-2H3

InChIKey

LMFOAVVKMLWZOS-UHFFFAOYSA-N

Compound name

(1-acetyloxy-2-oxo-2-phenylethyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 327
Patents: 236.06847 Da
Monoisotopic Mass: 1.5
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]+	237.075746	149.5
[M+Na]+	259.057688	155.4
[M-H]-	235.061194	152.9
[M+NH4]+	254.102293	166.6
[M+K]+	275.031628	155.7
[M+H-H2O]+	219.065730	143.1
[M+HCOO]-	281.066671	170.9
[M+CH3COO]-	295.082321	190.1
[M+Na-2H]-	257.043136	151.4
[M]+	236.06792142	153.0
[M]-	236.06901858	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe