CID 16716

2-acetylphenyl acetate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)C1=CC=CC=C1OC(=O)C

InChI

InChI=1S/C10H10O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3

InChIKey

WWEDAIJJBDFOOK-UHFFFAOYSA-N

Compound name

(2-acetylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 185
Patents: 178.06299 Da
Monoisotopic Mass: 0.9
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]+	179.07027	134.8
[M+Na]+	201.05221	142.9
[M-H]-	177.05571	138.9
[M+NH4]+	196.09681	155.0
[M+K]+	217.02615	142.1
[M+H-H2O]+	161.06025	129.3
[M+HCOO]-	223.06119	158.3
[M+CH3COO]-	237.07684	180.8
[M+Na-2H]-	199.03766	139.5
[M]+	178.06244	137.2
[M]-	178.06354	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe