CID 154871

24085-06-1

Structural Information

Molecular Formula

C₁₃H₁₄O₅

SMILES

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

InChI

InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3

InChIKey

FMKMEWWKBLDKST-UHFFFAOYSA-N

Compound name

(5-acetyl-2-acetyloxyphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 250.08412 Da
Monoisotopic Mass: 1.0
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]+	251.09140	154.0
[M+Na]+	273.07334	164.7
[M+NH4]+	268.11794	159.5
[M+K]+	289.04728	161.0
[M-H]-	249.07684	153.4
[M+Na-2H]-	271.05879	157.7
[M]+	250.08357	155.0
[M]-	250.08467	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe